2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane

C31H44ClF2N — CID 142925405

IUPAC2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane
SMILESC=C(C)c1ccc(F)c(F)c1.C=C(c1ccc(C)cc1Cl)N1CCC2CCCCC2C1.CC.CC
InChIInChI=1S/C18H24ClN.C9H8F2.2C2H6/c1-13-7-8-17(18(19)11-13)14(2)20-10-9-15-5-3-4-6-16(15)12-20;1-6(2)7-3-4-8(10)9(11)5-7;2*1-2/h7-8,11,15-16H,2-6,9-10,12H2,1H3;3-5H,1H2,2H3;2*1-2H3
InChIKeyHMFVNSFBDZTIEB-UHFFFAOYSA-N
MW504.15 g/mol
LogP10.18
Rot. Bonds3

About 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane

2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane (PubChem CID 142925405) has the molecular formula C31H44ClF2N and a molecular weight of 504.15 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane.

Molecular Properties

Compound Name2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane
PubChem CID142925405
Molecular FormulaC31H44ClF2N
Molecular Weight504.15 g/mol
Exact Mass503.31
IUPAC Name2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane
SMILESC=C(C)c1ccc(F)c(F)c1.C=C(c1ccc(C)cc1Cl)N1CCC2CCCCC2C1.CC.CC
InChIInChI=1S/C18H24ClN.C9H8F2.2C2H6/c1-13-7-8-17(18(19)11-13)14(2)20-10-9-15-5-3-4-6-16(15)12-20;1-6(2)7-3-4-8(10)9(11)5-7;2*1-2/h7-8,11,15-16H,2-6,9-10,12H2,1H3;3-5H,1H2,2H3;2*1-2H3
InChIKeyHMFVNSFBDZTIEB-UHFFFAOYSA-N
XLogP10.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.15
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane with MolForge

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Related Compounds

2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 142925406
(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944346
(4aR,8aR)-N-(2-fluoro-5-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944857
(3,4-difluorophenyl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91910266
(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944871
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone
CID 9295328
(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51943981
1-[1-(4-chloro-2-methylphenyl)ethenyl]pyrrolidine
CID 69099284
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide
CID 9294647
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone
CID 9296520
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944608

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane?
The IUPAC name of 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane (CID 142925405) is 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane.
What is the SMILES notation for 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane?
The canonical SMILES for 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane is C=C(C)c1ccc(F)c(F)c1.C=C(c1ccc(C)cc1Cl)N1CCC2CCCCC2C1.CC.CC.
What is the InChIKey of 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane?
The InChIKey is HMFVNSFBDZTIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN.C9H8F2.2C2H6/c1-13-7-8-17(18(19)11-13)14(2)20-10-9-15-5-3-4-6-16(15)12-20;1-6(2)7-3-4-8(10)9(11)5-7;2*1-2/h7-8,11,15-16H,2-6,9-10,12H2,1H3;3-5H,1H2,2H3;2*1-2H3.
What are the key properties of 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane?
2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane has a molecular weight of 504.15 g/mol, XLogP of 10.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-methylphenyl)ethenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,2-difluoro-4-prop-1-en-2-ylbenzene;ethane is sourced from PubChem (CID 142925405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).