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

C29H27F3O — CID 67748414

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

2,3-difluoro-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol (PubChem CID 67748414) has the molecular formula C29H27F3O and a molecular weight of 448.53 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol.

Molecular Properties

• Compound Name: 2,3-difluoro-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol
• PubChem CID: 67748414
• Molecular Formula: C29H27F3O
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.20
• IUPAC Name: 2,3-difluoro-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol
• SMILES: C/C=C/CCC1CC=C(c2ccc(-c3ccc(-c4ccc(O)c(F)c4F)cc3)c(F)c2)CC1
• InChI: InChI=1S/C29H27F3O/c1-2-3-4-5-19-6-8-20(9-7-19)23-14-15-24(26(30)18-23)21-10-12-22(13-11-21)25-16-17-27(33)29(32)28(25)31/h2-3,8,10-19,33H,4-7,9H2,1H3/b3-2+
• InChIKey: WKSDHEZIBOMNHH-NSCUHMNNSA-N
• XLogP: 8.68
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
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-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol?

The IUPAC name of 2,3-difluoro-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol (CID 67748414) is 2,3-difluoro-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol.

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

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

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

The InChIKey is WKSDHEZIBOMNHH-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H27F3O/c1-2-3-4-5-19-6-8-20(9-7-19)23-14-15-24(26(30)18-23)21-10-12-22(13-11-21)25-16-17-27(33)29(32)28(25)31/h2-3,8,10-19,33H,4-7,9H2,1H3/b3-2+.

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

2,3-difluoro-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol has a molecular weight of 448.53 g/mol, XLogP of 8.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-4-[4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]phenyl]phenyl]phenol is sourced from PubChem (CID 67748414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).