1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene

C31H31F3 — CID 88998095

IUPAC1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene
SMILESC=CCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C=C)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C31H31F3/c1-3-5-6-7-25-16-19-28(31(34)30(25)33)24-14-12-23(13-15-24)27-18-17-26(20-29(27)32)22-10-8-21(4-2)9-11-22/h3-4,12-22H,1-2,5-11H2
InChIKeyLFGIFVZUTHPXDK-UHFFFAOYSA-N
MW460.58 g/mol
LogP9.41
Rot. Bonds8

About 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene

1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene (PubChem CID 88998095) has the molecular formula C31H31F3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene.

Molecular Properties

Compound Name1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene
PubChem CID88998095
Molecular FormulaC31H31F3
Molecular Weight460.58 g/mol
Exact Mass460.24
IUPAC Name1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene
SMILESC=CCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C=C)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C31H31F3/c1-3-5-6-7-25-16-19-28(31(34)30(25)33)24-14-12-23(13-15-24)27-18-17-26(20-29(27)32)22-10-8-21(4-2)9-11-22/h3-4,12-22H,1-2,5-11H2
InChIKeyLFGIFVZUTHPXDK-UHFFFAOYSA-N
XLogP9.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 59.41
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)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67737471
1-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 20621738
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane
CID 67733328
2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67736168
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733167
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-hex-5-enylbenzene
CID 88998259
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane
CID 67735996
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
CID 88998471
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene?
The IUPAC name of 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene (CID 88998095) is 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene.
What is the SMILES notation for 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene?
The canonical SMILES for 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene is C=CCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C=C)CC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene?
The InChIKey is LFGIFVZUTHPXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3/c1-3-5-6-7-25-16-19-28(31(34)30(25)33)24-14-12-23(13-15-24)27-18-17-26(20-29(27)32)22-10-8-21(4-2)9-11-22/h3-4,12-22H,1-2,5-11H2.
What are the key properties of 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene?
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene has a molecular weight of 460.58 g/mol, XLogP of 9.41, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene is sourced from PubChem (CID 88998095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).