1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol

C32H33F3O2 — CID 88953460

About 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol

1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol (PubChem CID 88953460) has the molecular formula C32H33F3O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol
• PubChem CID: 88953460
• Molecular Formula: C32H33F3O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol
• SMILES: CCCC(O)c1ccc(-c2ccc(C3CCC(/C=C/c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)cc1
• InChI: InChI=1S/C32H33F3O2/c1-2-3-29(36)24-13-11-23(12-14-24)26-17-16-25(31(34)32(26)35)22-9-6-20(7-10-22)4-5-21-8-15-27(28(33)18-21)30-19-37-30/h4-5,8,11-18,20,22,29-30,36H,2-3,6-7,9-10,19H2,1H3/b5-4+
• InChIKey: VTMCOACJWPRHEW-SNAWJCMRSA-N
• XLogP: 8.66
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol?

The IUPAC name of 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol (CID 88953460) is 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol.

What is the SMILES notation for 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol?

The canonical SMILES for 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol is CCCC(O)c1ccc(-c2ccc(C3CCC(/C=C/c4ccc(C5CO5)c(F)c4)CC3)c(F)c2F)cc1.

What is the InChIKey of 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol?

The InChIKey is VTMCOACJWPRHEW-SNAWJCMRSA-N. The full InChI is InChI=1S/C32H33F3O2/c1-2-3-29(36)24-13-11-23(12-14-24)26-17-16-25(31(34)32(26)35)22-9-6-20(7-10-22)4-5-21-8-15-27(28(33)18-21)30-19-37-30/h4-5,8,11-18,20,22,29-30,36H,2-3,6-7,9-10,19H2,1H3/b5-4+.

What are the key properties of 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol?

1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol has a molecular weight of 506.61 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,3-difluoro-4-[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)phenyl]ethenyl]cyclohexyl]phenyl]phenyl]butan-1-ol is sourced from PubChem (CID 88953460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).