1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene

C38H46F4O — CID 67731026

About 1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene

1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene (PubChem CID 67731026) has the molecular formula C38H46F4O and a molecular weight of 594.78 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
• PubChem CID: 67731026
• Molecular Formula: C38H46F4O
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.35
• IUPAC Name: 1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene
• SMILES: CC/C=C/COc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCCCC)CC4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C38H46F4O/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/h6,12,18-25,27-28H,3-5,7-11,13-17,26H2,1-2H3/b12-6+
• InChIKey: CAKQWGPUFHPTSC-WUXMJOGZSA-N
• XLogP: 12.34
• 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	594.78
LogP ≤ 5	12.34
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-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene?

The IUPAC name of 1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene (CID 67731026) is 1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene.

What is the SMILES notation for 1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene?

The canonical SMILES for 1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene is CC/C=C/COc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCCCCCC)CC4)c(F)c3F)cc2)c(F)c1F.

What is the InChIKey of 1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene?

The InChIKey is CAKQWGPUFHPTSC-WUXMJOGZSA-N. The full InChI is InChI=1S/C38H46F4O/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/h6,12,18-25,27-28H,3-5,7-11,13-17,26H2,1-2H3/b12-6+.

What are the key properties of 1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene?

1-[4-[2,3-difluoro-4-(4-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene has a molecular weight of 594.78 g/mol, XLogP of 12.34, 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-nonylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-[(E)-pent-2-enoxy]benzene is sourced from PubChem (CID 67731026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).