4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol

C34H33F3O — CID 139457380

About 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol

4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol (PubChem CID 139457380) has the molecular formula C34H33F3O and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
• PubChem CID: 139457380
• Molecular Formula: C34H33F3O
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.25
• IUPAC Name: 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
• SMILES: C=C(CO)CCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCC)cc4)cc3F)cc2F)c(F)c1
• InChI: InChI=1S/C34H33F3O/c1-3-4-5-6-24-9-12-26(13-10-24)27-14-17-29(33(36)20-27)28-15-18-31(34(37)21-28)30-16-11-25(19-32(30)35)8-7-23(2)22-38/h9-21,38H,2-8,22H2,1H3
• InChIKey: LTFNJVQAYBFIAH-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol?

The IUPAC name of 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol (CID 139457380) is 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol.

What is the SMILES notation for 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol?

The canonical SMILES for 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol is C=C(CO)CCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCC)cc4)cc3F)cc2F)c(F)c1.

What is the InChIKey of 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol?

The InChIKey is LTFNJVQAYBFIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3O/c1-3-4-5-6-24-9-12-26(13-10-24)27-14-17-29(33(36)20-27)28-15-18-31(34(37)21-28)30-16-11-25(19-32(30)35)8-7-23(2)22-38/h9-21,38H,2-8,22H2,1H3.

What are the key properties of 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol?

4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol has a molecular weight of 514.63 g/mol, XLogP of 9.32, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol is sourced from PubChem (CID 139457380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).