1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol

C32H33F3O2 — CID 67748685

About 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol

1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol (PubChem CID 67748685) has the molecular formula C32H33F3O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol
• PubChem CID: 67748685
• Molecular Formula: C32H33F3O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol
• SMILES: C=CCCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C(O)CCC)CC4)c(F)c3)cc2)c(F)c1F
• InChI: InChI=1S/C32H33F3O2/c1-3-5-19-37-30-18-17-27(31(34)32(30)35)23-9-7-21(8-10-23)25-15-16-26(28(33)20-25)22-11-13-24(14-12-22)29(36)6-4-2/h3,7-11,15-18,20,24,29,36H,1,4-6,12-14,19H2,2H3
• InChIKey: KXIDTKVNQKFBBV-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol?

The IUPAC name of 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol (CID 67748685) is 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol.

What is the SMILES notation for 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol?

The canonical SMILES for 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol is C=CCCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C(O)CCC)CC4)c(F)c3)cc2)c(F)c1F.

What is the InChIKey of 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol?

The InChIKey is KXIDTKVNQKFBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3O2/c1-3-5-19-37-30-18-17-27(31(34)32(30)35)23-9-7-21(8-10-23)25-15-16-26(28(33)20-25)22-11-13-24(14-12-22)29(36)6-4-2/h3,7-11,15-18,20,24,29,36H,1,4-6,12-14,19H2,2H3.

What are the key properties of 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol?

1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol has a molecular weight of 506.61 g/mol, XLogP of 8.74, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(4-but-3-enoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]cyclohex-3-en-1-yl]butan-1-ol is sourced from PubChem (CID 67748685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).