4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene

C36H28F6O — CID 59329880

About 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene

4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene (PubChem CID 59329880) has the molecular formula C36H28F6O and a molecular weight of 590.61 g/mol. Its IUPAC name is 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene.

Molecular Properties

• Compound Name: 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
• PubChem CID: 59329880
• Molecular Formula: C36H28F6O
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.20
• IUPAC Name: 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
• SMILES: CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)c(F)c2)cc1
• InChI: InChI=1S/C36H28F6O/c1-2-3-4-5-23-6-14-28(15-7-23)36(41,42)43-29-16-18-30(34(39)22-29)25-10-8-24(9-11-25)26-12-17-31(33(38)20-26)27-13-19-32(37)35(40)21-27/h6-22H,2-5H2,1H3
• InChIKey: ONJMXSZSPYOLIA-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene?

The IUPAC name of 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene (CID 59329880) is 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene.

What is the SMILES notation for 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene?

The canonical SMILES for 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene is CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)cc3)c(F)c2)cc1.

What is the InChIKey of 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene?

The InChIKey is ONJMXSZSPYOLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F6O/c1-2-3-4-5-23-6-14-28(15-7-23)36(41,42)43-29-16-18-30(34(39)22-29)25-10-8-24(9-11-25)26-12-17-31(33(38)20-26)27-13-19-32(37)35(40)21-27/h6-22H,2-5H2,1H3.

What are the key properties of 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene?

4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene has a molecular weight of 590.61 g/mol, XLogP of 11.10, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene is sourced from PubChem (CID 59329880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).