4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene

C38H32F6O — CID 59329668

About 4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene

4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene (PubChem CID 59329668) has the molecular formula C38H32F6O and a molecular weight of 618.66 g/mol. Its IUPAC name is 4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene.

Molecular Properties

• Compound Name: 4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene
• PubChem CID: 59329668
• Molecular Formula: C38H32F6O
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.24
• IUPAC Name: 4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene
• SMILES: CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(CCF)c(F)c5)c(F)c4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C38H32F6O/c1-2-3-4-5-25-6-14-31(15-7-25)38(43,44)45-32-16-10-26(11-17-32)28-12-18-33(36(41)22-28)30-13-19-34(37(42)24-30)29-9-8-27(20-21-39)35(40)23-29/h6-19,22-24H,2-5,20-21H2,1H3
• InChIKey: JOJOHVAVBYBEIP-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	11.48
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-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene?

The IUPAC name of 4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene (CID 59329668) is 4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene.

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

The canonical SMILES for 4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene is CCCCCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(CCF)c(F)c5)c(F)c4)c(F)c3)cc2)cc1.

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

The InChIKey is JOJOHVAVBYBEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F6O/c1-2-3-4-5-25-6-14-31(15-7-25)38(43,44)45-32-16-10-26(11-17-32)28-12-18-33(36(41)22-28)30-13-19-34(37(42)24-30)29-9-8-27(20-21-39)35(40)23-29/h6-19,22-24H,2-5,20-21H2,1H3.

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

4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene has a molecular weight of 618.66 g/mol, XLogP of 11.48, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene is sourced from PubChem (CID 59329668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).