1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

C300H412Cl3F2N9O20 — CID 161169766

IUPAC1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESCC(C)C1=CCC(C)(C)CC1.CC(C)C1=CCCC1.CC(C)C1=CCCCC1.CC(C)C1=CCCCCC1.CC(C)c1cc(F)c2c(c1)NCCO2.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CCCO2.CC(C)c1ccc2c(c1)N(C)CCO2.CC(C)c1ccc2c(c1)NC(=O)CO2.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1ccc2c(c1)OCC2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2c(c1Cl)NCCO2.CC(C)c1ccc2c(c1F)NCCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccccc1.CC(C)c1ccccc1Cl.CC(C)c1ccccc1N.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1C.Cc1c(C(C)C)ccc2c1CCCO2.Cc1c(C(C)C)ccc2c1NCCO2.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1CO
InChIInChI=1S/C14H15NO.C13H18O.2C12H17NO.C12H16O.C12H16.C11H14ClNO.2C11H14FNO.C11H13NO2.C11H15NO.C11H14O2.C11H14O.C11H12O.2C11H16O.C11H20.C11H16.C10H12O2.C10H14O.C10H14.C10H18.2C9H11Cl.C9H13N.C9H16.C9H12.C8H14/c1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-9(2)11-6-7-13-12(10(11)3)5-4-8-14-13;1-9(2)10-4-5-12-11(8-10)13(3)6-7-14-12;1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-7(2)8-3-4-9-11(10(8)12)13-5-6-14-9;1-7(2)8-5-9(12)11-10(6-8)13-3-4-14-11;1-7(2)8-3-4-9-11(10(8)12)13-5-6-14-9;1-7(2)8-3-4-10-9(5-8)12-11(13)6-14-10;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)10-5-4-9(3)11(6-10)7-12;1-9(2)10-5-7-11(3,4)8-6-10;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-9(2)10-7-5-3-4-6-8-10;1-7(2)8-3-5-9(10)6-4-8;2*1-7(2)8-5-3-4-6-9(8)10;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8/h3-5,7,9H,6,8H2,1-2H3;6-7,9H,4-5,8H2,1-3H3;4-5,8-9H,6-7H2,1-3H3;4-5,8,13H,6-7H2,1-3H3;5-6,8-9H,3-4,7H2,1-2H3;6-9H,3-5H2,1-2H3;3-4,7,13H,5-6H2,1-2H3;5-7,13H,3-4H2,1-2H3;3-4,7,13H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-8H,1-2H3;5-8H,1-4H3;4-6,8,12H,7H2,1-3H3;5,9H,6-8H2,1-4H3;5-8H,1-4H3;3-5,7H,6H2,1-2H3;4-8H,1-3H3;4-8H,1-3H3;7,9H,3-6,8H2,1-2H3;2*3-7H,1-2H3;3-7H,10H2,1-2H3;6,8H,3-5,7H2,1-2H3;3-8H,1-2H3;5,7H,3-4,6H2,1-2H3
InChIKeyURAINROYRSUKJF-UHFFFAOYSA-N
MW4608.99 g/mol
LogP84.12
Rot. Bonds31

About 1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (PubChem CID 161169766) has the molecular formula C300H412Cl3F2N9O20 and a molecular weight of 4608.99 g/mol. Its IUPAC name is 1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
PubChem CID161169766
Molecular FormulaC300H412Cl3F2N9O20
Molecular Weight4608.99 g/mol
Exact Mass4604.05
IUPAC Name1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESCC(C)C1=CCC(C)(C)CC1.CC(C)C1=CCCC1.CC(C)C1=CCCCC1.CC(C)C1=CCCCCC1.CC(C)c1cc(F)c2c(c1)NCCO2.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CCCO2.CC(C)c1ccc2c(c1)N(C)CCO2.CC(C)c1ccc2c(c1)NC(=O)CO2.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1ccc2c(c1)OCC2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2c(c1Cl)NCCO2.CC(C)c1ccc2c(c1F)NCCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccccc1.CC(C)c1ccccc1Cl.CC(C)c1ccccc1N.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1C.Cc1c(C(C)C)ccc2c1CCCO2.Cc1c(C(C)C)ccc2c1NCCO2.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1CO
InChIInChI=1S/C14H15NO.C13H18O.2C12H17NO.C12H16O.C12H16.C11H14ClNO.2C11H14FNO.C11H13NO2.C11H15NO.C11H14O2.C11H14O.C11H12O.2C11H16O.C11H20.C11H16.C10H12O2.C10H14O.C10H14.C10H18.2C9H11Cl.C9H13N.C9H16.C9H12.C8H14/c1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-9(2)11-6-7-13-12(10(11)3)5-4-8-14-13;1-9(2)10-4-5-12-11(8-10)13(3)6-7-14-12;1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-7(2)8-3-4-9-11(10(8)12)13-5-6-14-9;1-7(2)8-5-9(12)11-10(6-8)13-3-4-14-11;1-7(2)8-3-4-9-11(10(8)12)13-5-6-14-9;1-7(2)8-3-4-10-9(5-8)12-11(13)6-14-10;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)10-5-4-9(3)11(6-10)7-12;1-9(2)10-5-7-11(3,4)8-6-10;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-9(2)10-7-5-3-4-6-8-10;1-7(2)8-3-5-9(10)6-4-8;2*1-7(2)8-5-3-4-6-9(8)10;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8/h3-5,7,9H,6,8H2,1-2H3;6-7,9H,4-5,8H2,1-3H3;4-5,8-9H,6-7H2,1-3H3;4-5,8,13H,6-7H2,1-3H3;5-6,8-9H,3-4,7H2,1-2H3;6-9H,3-5H2,1-2H3;3-4,7,13H,5-6H2,1-2H3;5-7,13H,3-4H2,1-2H3;3-4,7,13H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-8H,1-2H3;5-8H,1-4H3;4-6,8,12H,7H2,1-3H3;5,9H,6-8H2,1-4H3;5-8H,1-4H3;3-5,7H,6H2,1-2H3;4-8H,1-3H3;4-8H,1-3H3;7,9H,3-6,8H2,1-2H3;2*3-7H,1-2H3;3-7H,10H2,1-2H3;6,8H,3-5,7H2,1-2H3;3-8H,1-2H3;5,7H,3-4,6H2,1-2H3
InChIKeyURAINROYRSUKJF-UHFFFAOYSA-N
XLogP84.12
TPSA321.68 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms334
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004608.99
LogP ≤ 584.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze 1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene with MolForge

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What is the IUPAC name of 1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The IUPAC name of 1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (CID 161169766) is 1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.
What is the SMILES notation for 1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The canonical SMILES for 1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is CC(C)C1=CCC(C)(C)CC1.CC(C)C1=CCCC1.CC(C)C1=CCCCC1.CC(C)C1=CCCCCC1.CC(C)c1cc(F)c2c(c1)NCCO2.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc2c(c1)CCC2.CC(C)c1ccc2c(c1)CCCO2.CC(C)c1ccc2c(c1)N(C)CCO2.CC(C)c1ccc2c(c1)NC(=O)CO2.CC(C)c1ccc2c(c1)NCCO2.CC(C)c1ccc2c(c1)OCC2.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2c(c1Cl)NCCO2.CC(C)c1ccc2c(c1F)NCCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccccc1.CC(C)c1ccccc1Cl.CC(C)c1ccccc1N.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1C.Cc1c(C(C)C)ccc2c1CCCO2.Cc1c(C(C)C)ccc2c1NCCO2.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1CO.
What is the InChIKey of 1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The InChIKey is URAINROYRSUKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.C13H18O.2C12H17NO.C12H16O.C12H16.C11H14ClNO.2C11H14FNO.C11H13NO2.C11H15NO.C11H14O2.C11H14O.C11H12O.2C11H16O.C11H20.C11H16.C10H12O2.C10H14O.C10H14.C10H18.2C9H11Cl.C9H13N.C9H16.C9H12.C8H14/c1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-9(2)11-6-7-13-12(10(11)3)5-4-8-14-13;1-9(2)10-4-5-12-11(8-10)13(3)6-7-14-12;1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-7(2)8-3-4-9-11(10(8)12)13-5-6-14-9;1-7(2)8-5-9(12)11-10(6-8)13-3-4-14-11;1-7(2)8-3-4-9-11(10(8)12)13-5-6-14-9;1-7(2)8-3-4-10-9(5-8)12-11(13)6-14-10;1-8(2)9-3-4-11-10(7-9)12-5-6-13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)10-5-4-9(3)11(6-10)7-12;1-9(2)10-5-7-11(3,4)8-6-10;1-8(2)11-6-5-9(3)10(4)7-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-9(2)10-7-5-3-4-6-8-10;1-7(2)8-3-5-9(10)6-4-8;2*1-7(2)8-5-3-4-6-9(8)10;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8/h3-5,7,9H,6,8H2,1-2H3;6-7,9H,4-5,8H2,1-3H3;4-5,8-9H,6-7H2,1-3H3;4-5,8,13H,6-7H2,1-3H3;5-6,8-9H,3-4,7H2,1-2H3;6-9H,3-5H2,1-2H3;3-4,7,13H,5-6H2,1-2H3;5-7,13H,3-4H2,1-2H3;3-4,7,13H,5-6H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-8H,1-2H3;5-8H,1-4H3;4-6,8,12H,7H2,1-3H3;5,9H,6-8H2,1-4H3;5-8H,1-4H3;3-5,7H,6H2,1-2H3;4-8H,1-3H3;4-8H,1-3H3;7,9H,3-6,8H2,1-2H3;2*3-7H,1-2H3;3-7H,10H2,1-2H3;6,8H,3-5,7H2,1-2H3;3-8H,1-2H3;5,7H,3-4,6H2,1-2H3.
What are the key properties of 1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene has a molecular weight of 4608.99 g/mol, XLogP of 84.12, 31 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;5-chloro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;cumene;1,2-dimethyl-4-propan-2-ylbenzene;4,4-dimethyl-1-propan-2-ylcyclohexene;5-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-fluoro-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;(2-methyl-5-propan-2-ylphenyl)methanol;2-propan-2-ylaniline;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1-benzofuran;6-propan-2-yl-4H-1,4-benzoxazin-3-one;1-propan-2-ylcycloheptene;1-propan-2-ylcyclohexene;1-propan-2-ylcyclopentene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-chromene;5-propan-2-yl-2,3-dihydro-1H-indene;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is sourced from PubChem (CID 161169766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).