1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene

C35H37F3 — CID 67739727

About 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene

1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene (PubChem CID 67739727) has the molecular formula C35H37F3 and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
• PubChem CID: 67739727
• Molecular Formula: C35H37F3
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.28
• IUPAC Name: 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
• SMILES: C=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(C)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C35H37F3/c1-3-4-5-24-7-9-25(10-8-24)26-11-15-28(16-12-26)31-21-19-30(22-33(31)36)27-13-17-29(18-14-27)32-20-6-23(2)34(37)35(32)38/h3,6,13-15,17-22,24-26H,1,4-5,7-12,16H2,2H3
• InChIKey: ZAWHHBKOHHBZPV-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?

The IUPAC name of 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene (CID 67739727) is 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene.

What is the SMILES notation for 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?

The canonical SMILES for 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene is C=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(C)c(F)c5F)cc4)cc3F)CC2)CC1.

What is the InChIKey of 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?

The InChIKey is ZAWHHBKOHHBZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3/c1-3-4-5-24-7-9-25(10-8-24)26-11-15-28(16-12-26)31-21-19-30(22-33(31)36)27-13-17-29(18-14-27)32-20-6-23(2)34(37)35(32)38/h3,6,13-15,17-22,24-26H,1,4-5,7-12,16H2,2H3.

What are the key properties of 1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene?

1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 514.68 g/mol, XLogP of 10.70, 7 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-but-3-enylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 67739727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).