1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene

C317H397ClF19N6O17S2+ — CID 159932841

IUPAC1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene
SMILESCC(C)c1c[nH]c2ccccc12.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(=O)CO)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(C=O)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccc2c(c1)-c1ccccc1C2.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc2ccccc12.CC(C)c1cccc2cnccc12.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1csc2ccccc12.CCN(CC)c1ccc(C(C)C)cc1.CC[n+]1cccc(C(C)C)c1.CCc1ccc(C(C)C)cc1.COc1cc(C(C)C)cc(OC)c1OC.COc1cc(C(C)C)cc2c1OCO2.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C16H16.C15H16.C13H21N.C13H14.C13H20.C12H13N.C12H18O3.C11H10F6.C11H13N.C11H14O3.C11H14O2.C11H12S.C11H16.C10H11F3O.3C10H11F3.C10H16N.C10H12O2.C10H14O.C10H12O.C10H14.C9H11Cl.C9H11F.C9H11NO2.C9H12O.C9H12.C8H11N.C7H10O.C7H10S/c1-11(2)12-7-8-14-9-13-5-3-4-6-15(13)16(14)10-12;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-5-14(6-2)13-9-7-12(8-10-13)11(3)4;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-8(2)9-6-10(13-3)12(15-5)11(7-9)14-4;1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-4-9(12-3)11-10(5-8)13-6-14-11;1-8(2)9-3-5-10(6-4-9)11(13)7-12;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-4-10-5-7-11(8-6-10)9(2)3;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-4-11-7-5-6-10(8-11)9(2)3;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-6-4-9(3)5-7-10;2*1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;2*1-6(2)7-4-3-5-8-7/h3-8,10-11H,9H2,1-2H3;3-12H,1-2H3;7-11H,5-6H2,1-4H3;3-10H,1-2H3;6-10H,1-5H3;3-9H,1-2H3;6-8H,1-5H3;3-6H,1-2H3;3-8,12H,1-2H3;4-5,7H,6H2,1-3H3;3-6,8,12H,7H2,1-2H3;3-8H,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3;3*3-7H,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;3-8H,1-2H3;4-8H,1-3H3;2*3-7H,1-2H3;3-7H,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3/q;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;
InChIKeyYMWSEHHOVZFBNV-UHFFFAOYSA-N
MW5024.24 g/mol
LogP97.16
Rot. Bonds47

About 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene

1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene (PubChem CID 159932841) has the molecular formula C317H397ClF19N6O17S2+ and a molecular weight of 5024.24 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene
PubChem CID159932841
Molecular FormulaC317H397ClF19N6O17S2+
Molecular Weight5024.24 g/mol
Exact Mass5019.92
IUPAC Name1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene
SMILESCC(C)c1c[nH]c2ccccc12.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(=O)CO)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(C=O)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccc2c(c1)-c1ccccc1C2.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc2ccccc12.CC(C)c1cccc2cnccc12.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1csc2ccccc12.CCN(CC)c1ccc(C(C)C)cc1.CC[n+]1cccc(C(C)C)c1.CCc1ccc(C(C)C)cc1.COc1cc(C(C)C)cc(OC)c1OC.COc1cc(C(C)C)cc2c1OCO2.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C16H16.C15H16.C13H21N.C13H14.C13H20.C12H13N.C12H18O3.C11H10F6.C11H13N.C11H14O3.C11H14O2.C11H12S.C11H16.C10H11F3O.3C10H11F3.C10H16N.C10H12O2.C10H14O.C10H12O.C10H14.C9H11Cl.C9H11F.C9H11NO2.C9H12O.C9H12.C8H11N.C7H10O.C7H10S/c1-11(2)12-7-8-14-9-13-5-3-4-6-15(13)16(14)10-12;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-5-14(6-2)13-9-7-12(8-10-13)11(3)4;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-8(2)9-6-10(13-3)12(15-5)11(7-9)14-4;1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-4-9(12-3)11-10(5-8)13-6-14-11;1-8(2)9-3-5-10(6-4-9)11(13)7-12;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-4-10-5-7-11(8-6-10)9(2)3;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-4-11-7-5-6-10(8-11)9(2)3;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-6-4-9(3)5-7-10;2*1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;2*1-6(2)7-4-3-5-8-7/h3-8,10-11H,9H2,1-2H3;3-12H,1-2H3;7-11H,5-6H2,1-4H3;3-10H,1-2H3;6-10H,1-5H3;3-9H,1-2H3;6-8H,1-5H3;3-6H,1-2H3;3-8,12H,1-2H3;4-5,7H,6H2,1-3H3;3-6,8,12H,7H2,1-2H3;3-8H,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3;3*3-7H,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;3-8H,1-2H3;4-8H,1-3H3;2*3-7H,1-2H3;3-7H,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3/q;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;
InChIKeyYMWSEHHOVZFBNV-UHFFFAOYSA-N
XLogP97.16
TPSA290.71 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds47
Heavy Atoms362
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005024.24
LogP ≤ 597.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene?
The IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene (CID 159932841) is 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene.
What is the SMILES notation for 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene?
The canonical SMILES for 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene is CC(C)c1c[nH]c2ccccc12.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(=O)CO)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(C=O)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(O)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1ccc2c(c1)-c1ccccc1C2.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc2ccccc12.CC(C)c1cccc2cnccc12.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1csc2ccccc12.CCN(CC)c1ccc(C(C)C)cc1.CC[n+]1cccc(C(C)C)c1.CCc1ccc(C(C)C)cc1.COc1cc(C(C)C)cc(OC)c1OC.COc1cc(C(C)C)cc2c1OCO2.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene?
The InChIKey is YMWSEHHOVZFBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16.C15H16.C13H21N.C13H14.C13H20.C12H13N.C12H18O3.C11H10F6.C11H13N.C11H14O3.C11H14O2.C11H12S.C11H16.C10H11F3O.3C10H11F3.C10H16N.C10H12O2.C10H14O.C10H12O.C10H14.C9H11Cl.C9H11F.C9H11NO2.C9H12O.C9H12.C8H11N.C7H10O.C7H10S/c1-11(2)12-7-8-14-9-13-5-3-4-6-15(13)16(14)10-12;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-5-14(6-2)13-9-7-12(8-10-13)11(3)4;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-8(2)9-6-10(13-3)12(15-5)11(7-9)14-4;1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-4-9(12-3)11-10(5-8)13-6-14-11;1-8(2)9-3-5-10(6-4-9)11(13)7-12;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-4-10-5-7-11(8-6-10)9(2)3;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-4-11-7-5-6-10(8-11)9(2)3;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-6-4-9(3)5-7-10;2*1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-3-5-9(6-4-8)10(11)12;1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;2*1-6(2)7-4-3-5-8-7/h3-8,10-11H,9H2,1-2H3;3-12H,1-2H3;7-11H,5-6H2,1-4H3;3-10H,1-2H3;6-10H,1-5H3;3-9H,1-2H3;6-8H,1-5H3;3-6H,1-2H3;3-8,12H,1-2H3;4-5,7H,6H2,1-3H3;3-6,8,12H,7H2,1-2H3;3-8H,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3;3*3-7H,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;3-8H,1-2H3;4-8H,1-3H3;2*3-7H,1-2H3;3-7H,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3/q;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;.
What are the key properties of 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene?
1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene has a molecular weight of 5024.24 g/mol, XLogP of 97.16, 47 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;N,N-diethyl-4-propan-2-ylaniline;1-ethyl-4-propan-2-ylbenzene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-4-propan-2-ylbenzene;2-hydroxy-1-(4-propan-2-ylphenyl)ethanone;1-methoxy-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;4-propan-2-ylbenzaldehyde;4-propan-2-ylbenzoic acid;3-propan-2-yl-1-benzothiophene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;5-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylphenol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene is sourced from PubChem (CID 159932841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).