1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene

C38H44F4O — CID 77343985

About 1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene

1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene (PubChem CID 77343985) has the molecular formula C38H44F4O and a molecular weight of 592.76 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene
• PubChem CID: 77343985
• Molecular Formula: C38H44F4O
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.33
• IUPAC Name: 1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene
• SMILES: CCC=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCCCCCCC)CC4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C38H44F4O/c1-3-5-7-8-9-10-11-13-27-14-16-28(17-15-27)31-22-23-32(36(40)35(31)39)29-18-20-30(21-19-29)33-24-25-34(38(42)37(33)41)43-26-12-6-4-2/h6,12,16,18-25,27H,3-5,7-11,13-15,17,26H2,1-2H3
• InChIKey: HCBKJIDCIQGVAU-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	12.25
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-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene?

The IUPAC name of 1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene (CID 77343985) is 1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene.

What is the SMILES notation for 1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene?

The canonical SMILES for 1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene is CCC=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(CCCCCCCCC)CC4)c(F)c3F)cc2)c(F)c1F.

What is the InChIKey of 1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene?

The InChIKey is HCBKJIDCIQGVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F4O/c1-3-5-7-8-9-10-11-13-27-14-16-28(17-15-27)31-22-23-32(36(40)35(31)39)29-18-20-30(21-19-29)33-24-25-34(38(42)37(33)41)43-26-12-6-4-2/h6,12,16,18-25,27H,3-5,7-11,13-15,17,26H2,1-2H3.

What are the key properties of 1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene?

1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene has a molecular weight of 592.76 g/mol, XLogP of 12.25, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene is sourced from PubChem (CID 77343985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).