2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene

C38H45F3 — CID 67737942

About 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene

2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene (PubChem CID 67737942) has the molecular formula C38H45F3 and a molecular weight of 558.77 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene
• PubChem CID: 67737942
• Molecular Formula: C38H45F3
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.35
• IUPAC Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene
• SMILES: C/C=C/C1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C38H45F3/c1-3-5-6-8-32-21-24-35(38(41)37(32)40)31-19-15-29(16-20-31)33-22-23-34(36(39)25-33)30-17-13-28(14-18-30)27-11-9-26(7-4-2)10-12-27/h4,7,15-16,19-28,30H,3,5-6,8-14,17-18H2,1-2H3/b7-4+
• InChIKey: RZEIOLGUDILCOJ-QPJJXVBHSA-N
• XLogP: 11.83
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene?

The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene (CID 67737942) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene?

The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene is C/C=C/C1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(CCCCC)c(F)c5F)cc4)cc3F)CC2)CC1.

What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene?

The InChIKey is RZEIOLGUDILCOJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C38H45F3/c1-3-5-6-8-32-21-24-35(38(41)37(32)40)31-19-15-29(16-20-31)33-22-23-34(36(39)25-33)30-17-13-28(14-18-30)27-11-9-26(7-4-2)10-12-27/h4,7,15-16,19-28,30H,3,5-6,8-14,17-18H2,1-2H3/b7-4+.

What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene?

2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene has a molecular weight of 558.77 g/mol, XLogP of 11.83, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene is sourced from PubChem (CID 67737942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).