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

C31H31F3O — CID 67731617

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

1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene (PubChem CID 67731617) has the molecular formula C31H31F3O and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene.

Molecular Properties

• Compound Name: 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
• PubChem CID: 67731617
• Molecular Formula: C31H31F3O
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.23
• IUPAC Name: 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
• SMILES: C=CC1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)cc2F)CC1
• InChI: InChI=1S/C31H31F3O/c1-3-5-6-19-35-29-18-17-27(30(33)31(29)34)24-13-11-22(12-14-24)25-15-16-26(28(32)20-25)23-9-7-21(4-2)8-10-23/h4,9,11-18,20-21H,2-3,5-8,10,19H2,1H3
• InChIKey: JZGXXSDXWXTJFD-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-pentoxybenzene?

The IUPAC name of 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene (CID 67731617) is 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene.

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

The canonical SMILES for 1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene is C=CC1CC=C(c2ccc(-c3ccc(-c4ccc(OCCCCC)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-pentoxybenzene?

The InChIKey is JZGXXSDXWXTJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3O/c1-3-5-6-19-35-29-18-17-27(30(33)31(29)34)24-13-11-22(12-14-24)25-15-16-26(28(32)20-25)23-9-7-21(4-2)8-10-23/h4,9,11-18,20-21H,2-3,5-8,10,19H2,1H3.

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

1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene has a molecular weight of 476.58 g/mol, XLogP of 9.38, 9 rotatable bonds, 0 hydrogen bond donors, and 1 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-pentoxybenzene is sourced from PubChem (CID 67731617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).