1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

C35H40F4O — CID 77417365

About 1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 77417365) has the molecular formula C35H40F4O and a molecular weight of 552.70 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 77417365
• Molecular Formula: C35H40F4O
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.30
• IUPAC Name: 1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: CCCCCc1ccc(CCC=CC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CC2)cc1
• InChI: InChI=1S/C35H40F4O/c1-3-5-6-9-24-12-14-25(15-13-24)10-7-8-11-26-16-18-27(19-17-26)28-20-21-29(33(37)32(28)36)30-22-23-31(40-4-2)35(39)34(30)38/h8,11-15,20-23,26-27H,3-7,9-10,16-19H2,1-2H3
• InChIKey: ANJLXCRQPOXANA-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	10.50
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-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 77417365) is 1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

What is the SMILES notation for 1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The canonical SMILES for 1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is CCCCCc1ccc(CCC=CC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CC2)cc1.

What is the InChIKey of 1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The InChIKey is ANJLXCRQPOXANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F4O/c1-3-5-6-9-24-12-14-25(15-13-24)10-7-8-11-26-16-18-27(19-17-26)28-20-21-29(33(37)32(28)36)30-22-23-31(40-4-2)35(39)34(30)38/h8,11-15,20-23,26-27H,3-7,9-10,16-19H2,1-2H3.

What are the key properties of 1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 552.70 g/mol, XLogP of 10.50, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 77417365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).