2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

C38H30F8O — CID 59329784

About 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 59329784) has the molecular formula C38H30F8O and a molecular weight of 654.64 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• PubChem CID: 59329784
• Molecular Formula: C38H30F8O
• Molecular Weight: 654.64 g/mol
• Exact Mass: 654.22
• IUPAC Name: 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(CCF)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C38H30F8O/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-14-31(33(41)18-26)28-20-35(43)37(36(44)21-28)38(45,46)47-29-13-15-30(34(42)22-29)27-11-10-25(16-17-39)32(40)19-27/h6-15,18-22H,2-5,16-17H2,1H3
• InChIKey: BCWRCQITQMPSRO-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	11.76
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 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The IUPAC name of 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 59329784) is 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

What is the SMILES notation for 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The canonical SMILES for 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(CCF)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The InChIKey is BCWRCQITQMPSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F8O/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-14-31(33(41)18-26)28-20-35(43)37(36(44)21-28)38(45,46)47-29-13-15-30(34(42)22-29)27-11-10-25(16-17-39)32(40)19-27/h6-15,18-22H,2-5,16-17H2,1H3.

What are the key properties of 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 654.64 g/mol, XLogP of 11.76, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 59329784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).