1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene

C37H40F6 — CID 58453857

About 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene

1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene (PubChem CID 58453857) has the molecular formula C37H40F6 and a molecular weight of 598.72 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene
• PubChem CID: 58453857
• Molecular Formula: C37H40F6
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.30
• IUPAC Name: 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene
• SMILES: CCCCCc1ccc(C2CCC(c3ccc(C4CC=C(c5ccc(CC)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C37H40F6/c1-3-5-6-7-27-17-19-29(35(41)33(27)39)24-10-14-26(15-11-24)31-21-20-30(36(42)37(31)43)25-12-8-23(9-13-25)28-18-16-22(4-2)32(38)34(28)40/h8,16-21,24-26H,3-7,9-15H2,1-2H3
• InChIKey: JAPYMASBNHBSGO-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene?

The IUPAC name of 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene (CID 58453857) is 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene?

The canonical SMILES for 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene is CCCCCc1ccc(C2CCC(c3ccc(C4CC=C(c5ccc(CC)c(F)c5F)CC4)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene?

The InChIKey is JAPYMASBNHBSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F6/c1-3-5-6-7-27-17-19-29(35(41)33(27)39)24-10-14-26(15-11-24)31-21-20-30(36(42)37(31)43)25-12-8-23(9-13-25)28-18-16-22(4-2)32(38)34(28)40/h8,16-21,24-26H,3-7,9-15H2,1-2H3.

What are the key properties of 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene?

1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene has a molecular weight of 598.72 g/mol, XLogP of 11.61, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene is sourced from PubChem (CID 58453857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).