2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene

C30H44F2 — CID 76631726

IUPAC2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
SMILESCCCC=CCCC1CCC(C2CC=C(c3ccc(CCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H44F2/c1-3-5-7-8-10-11-23-13-15-24(16-14-23)25-17-19-26(20-18-25)28-22-21-27(12-9-6-4-2)29(31)30(28)32/h7-8,19,21-25H,3-6,9-18,20H2,1-2H3
InChIKeyXJUWGGDZFRCBGV-UHFFFAOYSA-N
MW442.68 g/mol
LogP9.82
Rot. Bonds11

About 2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene

2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene (PubChem CID 76631726) has the molecular formula C30H44F2 and a molecular weight of 442.68 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
PubChem CID76631726
Molecular FormulaC30H44F2
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene
SMILESCCCC=CCCC1CCC(C2CC=C(c3ccc(CCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H44F2/c1-3-5-7-8-10-11-23-13-15-24(16-14-23)25-17-19-26(20-18-25)28-22-21-27(12-9-6-4-2)29(31)30(28)32/h7-8,19,21-25H,3-6,9-18,20H2,1-2H3
InChIKeyXJUWGGDZFRCBGV-UHFFFAOYSA-N
XLogP9.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 59.82
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-decyl-4-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluorobenzene
CID 67740005
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-hexylbenzene
CID 67739959
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 77345625
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
CID 67739266
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631739
2-[2,3-difluoro-4-[4-[4-[(E)-hept-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]oxirane
CID 89203836
2,3-difluoro-1-[4-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-methylbenzene
CID 76631882
1-butyl-2,3-difluoro-4-(4-pent-3-enylcyclohexen-1-yl)benzene
CID 76631767
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-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67740179
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hex-3-enylbenzene
CID 77345743
1-[4-(4-ethylcyclohexyl)but-3-enyl]-4-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 77417388

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene (CID 76631726) is 2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene is CCCC=CCCC1CCC(C2CC=C(c3ccc(CCCCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene?
The InChIKey is XJUWGGDZFRCBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2/c1-3-5-7-8-10-11-23-13-15-24(16-14-23)25-17-19-26(20-18-25)28-22-21-27(12-9-6-4-2)29(31)30(28)32/h7-8,19,21-25H,3-6,9-18,20H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene?
2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene has a molecular weight of 442.68 g/mol, XLogP of 9.82, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(4-hept-3-enylcyclohexyl)cyclohexen-1-yl]-4-pentylbenzene is sourced from PubChem (CID 76631726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).