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

C31H32F4O — CID 67730875

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

1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 67730875) has the molecular formula C31H32F4O and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• PubChem CID: 67730875
• Molecular Formula: C31H32F4O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.24
• IUPAC Name: 1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
• SMILES: C/C=C/CCC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C31H32F4O/c1-3-5-6-7-20-8-10-21(11-9-20)24-16-17-25(29(33)28(24)32)22-12-14-23(15-13-22)26-18-19-27(36-4-2)31(35)30(26)34/h3,5,12-21H,4,6-11H2,1-2H3/b5-3+
• InChIKey: POZZWHJDVOBVQQ-HWKANZROSA-N
• XLogP: 9.61
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?

The IUPAC name of 1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 67730875) is 1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

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

The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene is C/C=C/CCC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2F)CC1.

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

The InChIKey is POZZWHJDVOBVQQ-HWKANZROSA-N. The full InChI is InChI=1S/C31H32F4O/c1-3-5-6-7-20-8-10-21(11-9-20)24-16-17-25(29(33)28(24)32)22-12-14-23(15-13-22)26-18-19-27(36-4-2)31(35)30(26)34/h3,5,12-21H,4,6-11H2,1-2H3/b5-3+.

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

1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 496.59 g/mol, XLogP of 9.61, 8 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-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 67730875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).