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

C32H33F3O — CID 67731304

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

2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene (PubChem CID 67731304) has the molecular formula C32H33F3O and a molecular weight of 490.61 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene
• PubChem CID: 67731304
• Molecular Formula: C32H33F3O
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.25
• IUPAC Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene
• SMILES: C/C=C/CCC1CC=C(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2)CC1
• InChI: InChI=1S/C32H33F3O/c1-3-5-6-7-22-8-10-23(11-9-22)26-16-17-27(29(33)21-26)24-12-14-25(15-13-24)28-18-19-30(36-20-4-2)32(35)31(28)34/h3,5,10,12-19,21-22H,4,6-9,11,20H2,1-2H3/b5-3+
• InChIKey: MEMNRNKLCVAVOG-HWKANZROSA-N
• XLogP: 9.77
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	9.77
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 2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene (CID 67731304) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene.

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

The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene is C/C=C/CCC1CC=C(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2)CC1.

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

The InChIKey is MEMNRNKLCVAVOG-HWKANZROSA-N. The full InChI is InChI=1S/C32H33F3O/c1-3-5-6-7-22-8-10-23(11-9-22)26-16-17-27(29(33)21-26)24-12-14-25(15-13-24)28-18-19-30(36-20-4-2)32(35)31(28)34/h3,5,10,12-19,21-22H,4,6-9,11,20H2,1-2H3/b5-3+.

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

2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene has a molecular weight of 490.61 g/mol, XLogP of 9.77, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene is sourced from PubChem (CID 67731304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).