1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene

C38H41F3 — CID 88998259

IUPAC1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene
SMILESC=CCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(C=C)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C38H41F3/c1-3-5-6-7-8-32-21-24-35(38(41)37(32)40)31-19-15-29(16-20-31)33-22-23-34(36(39)25-33)30-17-13-28(14-18-30)27-11-9-26(4-2)10-12-27/h3-4,15-17,19-28H,1-2,5-14,18H2
InChIKeyMIBFPSCBWXBDNN-UHFFFAOYSA-N
MW554.74 g/mol
LogP11.51
Rot. Bonds10

About 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene (PubChem CID 88998259) has the molecular formula C38H41F3 and a molecular weight of 554.74 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene.

Molecular Properties

Compound Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene
PubChem CID88998259
Molecular FormulaC38H41F3
Molecular Weight554.74 g/mol
Exact Mass554.32
IUPAC Name1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene
SMILESC=CCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(C=C)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C38H41F3/c1-3-5-6-7-8-32-21-24-35(38(41)37(32)40)31-19-15-29(16-20-31)33-22-23-34(36(39)25-33)30-17-13-28(14-18-30)27-11-9-26(4-2)10-12-27/h3-4,15-17,19-28H,1-2,5-14,18H2
InChIKeyMIBFPSCBWXBDNN-UHFFFAOYSA-N
XLogP11.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
CID 67739612
1-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345693
1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67731597
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 67739632
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 67739112
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67739727
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-1-enoxy]benzene
CID 88998246
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 70820677

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene?
The IUPAC name of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene (CID 88998259) is 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene.
What is the SMILES notation for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene?
The canonical SMILES for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene is C=CCCCCc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(C=C)CC5)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene?
The InChIKey is MIBFPSCBWXBDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3/c1-3-5-6-7-8-32-21-24-35(38(41)37(32)40)31-19-15-29(16-20-31)33-22-23-34(36(39)25-33)30-17-13-28(14-18-30)27-11-9-26(4-2)10-12-27/h3-4,15-17,19-28H,1-2,5-14,18H2.
What are the key properties of 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene?
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene has a molecular weight of 554.74 g/mol, XLogP of 11.51, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene is sourced from PubChem (CID 88998259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).