1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene

C23H31ClF2O — CID 18656504

IUPAC1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene
SMILESCOc1ccc(CCC2CCC(C3CCC(/C=C/Cl)CC3)CC2)c(F)c1F
InChIInChI=1S/C23H31ClF2O/c1-27-21-13-12-20(22(25)23(21)26)11-6-16-2-7-18(8-3-16)19-9-4-17(5-10-19)14-15-24/h12-19H,2-11H2,1H3/b15-14+
InChIKeyQHRAYXBVKPOSGQ-CCEZHUSRSA-N
MW396.95 g/mol
LogP7.27
Rot. Bonds6

About 1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene

1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 18656504) has the molecular formula C23H31ClF2O and a molecular weight of 396.95 g/mol. Its IUPAC name is 1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene
PubChem CID18656504
Molecular FormulaC23H31ClF2O
Molecular Weight396.95 g/mol
Exact Mass396.20
IUPAC Name1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene
SMILESCOc1ccc(CCC2CCC(C3CCC(/C=C/Cl)CC3)CC2)c(F)c1F
InChIInChI=1S/C23H31ClF2O/c1-27-21-13-12-20(22(25)23(21)26)11-6-16-2-7-18(8-3-16)19-9-4-17(5-10-19)14-15-24/h12-19H,2-11H2,1H3/b15-14+
InChIKeyQHRAYXBVKPOSGQ-CCEZHUSRSA-N
XLogP7.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.95
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene with MolForge

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Related Compounds

1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-(methoxymethyl)benzene
CID 18656507
1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene
CID 18656484
4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2-fluoro-1-(methoxymethyl)benzene
CID 18656509
1-[[4-(4-ethenylcyclohexyl)cyclohexyl]methyl]-2,3-difluoro-4-methoxybenzene
CID 123364242
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075
2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 90161639
2-chloro-3-fluoro-1-methoxy-4-[2-(4-methylcyclohexyl)ethyl]benzene
CID 59705776
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
CID 154607349
2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 67863508
2,3-difluoro-1-[3-fluoro-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]phenyl]-4-methoxybenzene
CID 118886119
1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene
CID 123495077
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 77470994

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene (CID 18656504) is 1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene is COc1ccc(CCC2CCC(C3CCC(/C=C/Cl)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene?
The InChIKey is QHRAYXBVKPOSGQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H31ClF2O/c1-27-21-13-12-20(22(25)23(21)26)11-6-16-2-7-18(8-3-16)19-9-4-17(5-10-19)14-15-24/h12-19H,2-11H2,1H3/b15-14+.
What are the key properties of 1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene?
1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene has a molecular weight of 396.95 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 18656504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).