1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene

C31H31F3 — CID 67731597

About 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene

1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene (PubChem CID 67731597) has the molecular formula C31H31F3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene.

Molecular Properties

• Compound Name: 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene
• PubChem CID: 67731597
• Molecular Formula: C31H31F3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.24
• IUPAC Name: 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene
• SMILES: C=CC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2F)CC1
• InChI: InChI=1S/C31H31F3/c1-3-5-6-7-25-16-19-28(31(34)30(25)33)24-14-12-22(13-15-24)26-17-18-27(29(32)20-26)23-10-8-21(4-2)9-11-23/h4,10,12-21H,2-3,5-9,11H2,1H3
• InChIKey: SMVPNIJVZJNJMB-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene?

The IUPAC name of 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene (CID 67731597) is 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene.

What is the SMILES notation for 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene?

The canonical SMILES for 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene is C=CC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2F)CC1.

What is the InChIKey of 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene?

The InChIKey is SMVPNIJVZJNJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3/c1-3-5-6-7-25-16-19-28(31(34)30(25)33)24-14-12-22(13-15-24)26-17-18-27(29(32)20-26)23-10-8-21(4-2)9-11-23/h4,10,12-21H,2-3,5-9,11H2,1H3.

What are the key properties of 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene?

1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene has a molecular weight of 460.58 g/mol, XLogP of 9.54, 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-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentylbenzene is sourced from PubChem (CID 67731597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).