1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene

C36H26ClF7O — CID 59328367

About 1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene

1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene (PubChem CID 59328367) has the molecular formula C36H26ClF7O and a molecular weight of 643.04 g/mol. Its IUPAC name is 1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene.

Molecular Properties

• Compound Name: 1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene
• PubChem CID: 59328367
• Molecular Formula: C36H26ClF7O
• Molecular Weight: 643.04 g/mol
• Exact Mass: 642.16
• IUPAC Name: 1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene
• SMILES: CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C36H26ClF7O/c1-2-3-4-5-21-6-14-29(34(41)16-21)36(43,44)45-25-10-13-28(33(40)20-25)23-8-11-26(31(38)18-23)22-7-12-27(32(39)17-22)24-9-15-30(37)35(42)19-24/h6-20H,2-5H2,1H3
• InChIKey: PWCXLFPRBIMRKL-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.04
LogP ≤ 5	11.90
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 1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene?

The IUPAC name of 1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene (CID 59328367) is 1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene.

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

The canonical SMILES for 1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene is CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

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

The InChIKey is PWCXLFPRBIMRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26ClF7O/c1-2-3-4-5-21-6-14-29(34(41)16-21)36(43,44)45-25-10-13-28(33(40)20-25)23-8-11-26(31(38)18-23)22-7-12-27(32(39)17-22)24-9-15-30(37)35(42)19-24/h6-20H,2-5H2,1H3.

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

1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene has a molecular weight of 643.04 g/mol, XLogP of 11.90, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene is sourced from PubChem (CID 59328367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).