5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

C108H158Cl4F2N6O8 — CID 161120868

IUPAC5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESC.C.C.C.C.C.CC(C)c1ccc2c(c1Cl)CC(F)(F)CO2.CC(C)c1ccc2c(c1Cl)N(C)CCO2.CC(C)c1ccc2c(c1Cl)OCCC2.CC(C)c1ccc2c3c(ccnc13)CCO2.CCN1CCOc2ccc(C(C)C)c(C)c21.CCN1CCOc2ccc(C(C)C)c(Cl)c21.Cc1c(C(C)C)ccc2c1N(C)CCO2.Cc1c(C(C)C)ccc2c1NCCO2
InChIInChI=1S/C14H15NO.C14H21NO.C13H18ClNO.C13H19NO.C12H13ClF2O.C12H16ClNO.C12H15ClO.C12H17NO.6CH4/c1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-5-15-8-9-16-13-7-6-12(10(2)3)11(4)14(13)15;1-4-15-7-8-16-11-6-5-10(9(2)3)12(14)13(11)15;1-9(2)11-5-6-12-13(10(11)3)14(4)7-8-15-12;1-7(2)8-3-4-10-9(11(8)13)5-12(14,15)6-16-10;1-8(2)9-4-5-10-12(11(9)13)14(3)6-7-15-10;1-8(2)10-6-5-9-4-3-7-14-12(9)11(10)13;1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11;;;;;;/h3-5,7,9H,6,8H2,1-2H3;6-7,10H,5,8-9H2,1-4H3;5-6,9H,4,7-8H2,1-3H3;5-6,9H,7-8H2,1-4H3;3-4,7H,5-6H2,1-2H3;4-5,8H,6-7H2,1-3H3;5-6,8H,3-4,7H2,1-2H3;4-5,8,13H,6-7H2,1-3H3;6*1H4
InChIKeyUKXUVUPCFHFHCG-UHFFFAOYSA-N
MW1848.29 g/mol
LogP31.11
Rot. Bonds10

About 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (PubChem CID 161120868) has the molecular formula C108H158Cl4F2N6O8 and a molecular weight of 1848.29 g/mol. Its IUPAC name is 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
PubChem CID161120868
Molecular FormulaC108H158Cl4F2N6O8
Molecular Weight1848.29 g/mol
Exact Mass1845.09
IUPAC Name5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESC.C.C.C.C.C.CC(C)c1ccc2c(c1Cl)CC(F)(F)CO2.CC(C)c1ccc2c(c1Cl)N(C)CCO2.CC(C)c1ccc2c(c1Cl)OCCC2.CC(C)c1ccc2c3c(ccnc13)CCO2.CCN1CCOc2ccc(C(C)C)c(C)c21.CCN1CCOc2ccc(C(C)C)c(Cl)c21.Cc1c(C(C)C)ccc2c1N(C)CCO2.Cc1c(C(C)C)ccc2c1NCCO2
InChIInChI=1S/C14H15NO.C14H21NO.C13H18ClNO.C13H19NO.C12H13ClF2O.C12H16ClNO.C12H15ClO.C12H17NO.6CH4/c1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-5-15-8-9-16-13-7-6-12(10(2)3)11(4)14(13)15;1-4-15-7-8-16-11-6-5-10(9(2)3)12(14)13(11)15;1-9(2)11-5-6-12-13(10(11)3)14(4)7-8-15-12;1-7(2)8-3-4-10-9(11(8)13)5-12(14,15)6-16-10;1-8(2)9-4-5-10-12(11(9)13)14(3)6-7-15-10;1-8(2)10-6-5-9-4-3-7-14-12(9)11(10)13;1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11;;;;;;/h3-5,7,9H,6,8H2,1-2H3;6-7,10H,5,8-9H2,1-4H3;5-6,9H,4,7-8H2,1-3H3;5-6,9H,7-8H2,1-4H3;3-4,7H,5-6H2,1-2H3;4-5,8H,6-7H2,1-3H3;5-6,8H,3-4,7H2,1-2H3;4-5,8,13H,6-7H2,1-3H3;6*1H4
InChIKeyUKXUVUPCFHFHCG-UHFFFAOYSA-N
XLogP31.11
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001848.29
LogP ≤ 531.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;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 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (CID 161120868) is 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;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 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;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 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is C.C.C.C.C.C.CC(C)c1ccc2c(c1Cl)CC(F)(F)CO2.CC(C)c1ccc2c(c1Cl)N(C)CCO2.CC(C)c1ccc2c(c1Cl)OCCC2.CC(C)c1ccc2c3c(ccnc13)CCO2.CCN1CCOc2ccc(C(C)C)c(C)c21.CCN1CCOc2ccc(C(C)C)c(Cl)c21.Cc1c(C(C)C)ccc2c1N(C)CCO2.Cc1c(C(C)C)ccc2c1NCCO2.
What is the InChIKey of 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The InChIKey is UKXUVUPCFHFHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.C14H21NO.C13H18ClNO.C13H19NO.C12H13ClF2O.C12H16ClNO.C12H15ClO.C12H17NO.6CH4/c1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-5-15-8-9-16-13-7-6-12(10(2)3)11(4)14(13)15;1-4-15-7-8-16-11-6-5-10(9(2)3)12(14)13(11)15;1-9(2)11-5-6-12-13(10(11)3)14(4)7-8-15-12;1-7(2)8-3-4-10-9(11(8)13)5-12(14,15)6-16-10;1-8(2)9-4-5-10-12(11(9)13)14(3)6-7-15-10;1-8(2)10-6-5-9-4-3-7-14-12(9)11(10)13;1-8(2)10-4-5-11-12(9(10)3)13-6-7-14-11;;;;;;/h3-5,7,9H,6,8H2,1-2H3;6-7,10H,5,8-9H2,1-4H3;5-6,9H,4,7-8H2,1-3H3;5-6,9H,7-8H2,1-4H3;3-4,7H,5-6H2,1-2H3;4-5,8H,6-7H2,1-3H3;5-6,8H,3-4,7H2,1-2H3;4-5,8,13H,6-7H2,1-3H3;6*1H4.
What are the key properties of 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;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 1848.29 g/mol, XLogP of 31.11, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene;5-chloro-4-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;5-chloro-4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-chloro-7-propan-2-yl-3,4-dihydro-2H-chromene;4,5-dimethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;4-ethyl-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methane;5-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;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 161120868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).