2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene

C38H45F3 — CID 67731691

About 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene

2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene (PubChem CID 67731691) 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-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
• PubChem CID: 67731691
• Molecular Formula: C38H45F3
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.35
• IUPAC Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene
• SMILES: C/C=C/CCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)cc2F)CC1
• InChI: InChI=1S/C38H45F3/c1-3-5-7-8-9-10-12-14-32-23-26-35(38(41)37(32)40)31-21-19-29(20-22-31)33-24-25-34(36(39)27-33)30-17-15-28(16-18-30)13-11-6-4-2/h4,6,17,19-28H,3,5,7-16,18H2,1-2H3/b6-4+
• InChIKey: QPJKBYLIOHNNDL-GQCTYLIASA-N
• XLogP: 12.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	12.27
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-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene?

The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene (CID 67731691) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene?

The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene is C/C=C/CCC1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)cc2F)CC1.

What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene?

The InChIKey is QPJKBYLIOHNNDL-GQCTYLIASA-N. The full InChI is InChI=1S/C38H45F3/c1-3-5-7-8-9-10-12-14-32-23-26-35(38(41)37(32)40)31-21-19-29(20-22-31)33-24-25-34(36(39)27-33)30-17-15-28(16-18-30)13-11-6-4-2/h4,6,17,19-28H,3,5,7-16,18H2,1-2H3/b6-4+.

What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene?

2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene has a molecular weight of 558.77 g/mol, XLogP of 12.27, 14 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-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonylbenzene is sourced from PubChem (CID 67731691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).