2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

C38H29F9O2 — CID 59328427

About 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 59328427) has the molecular formula C38H29F9O2 and a molecular weight of 688.63 g/mol. Its IUPAC name is 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• PubChem CID: 59328427
• Molecular Formula: C38H29F9O2
• Molecular Weight: 688.63 g/mol
• Exact Mass: 688.20
• IUPAC Name: 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(OCCF)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C38H29F9O2/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-28(30(40)16-24)25-17-32(42)36(33(43)18-25)38(46,47)49-27-11-13-29(31(41)21-27)26-19-34(44)37(35(45)20-26)48-15-14-39/h6-13,16-21H,2-5,14-15H2,1H3
• InChIKey: RNPCOZNJKLLSOR-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.63
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The IUPAC name of 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 59328427) is 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

What is the SMILES notation for 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The canonical SMILES for 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(OCCF)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The InChIKey is RNPCOZNJKLLSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29F9O2/c1-2-3-4-5-22-6-8-23(9-7-22)24-10-12-28(30(40)16-24)25-17-32(42)36(33(43)18-25)38(46,47)49-27-11-13-29(31(41)21-27)26-19-34(44)37(35(45)20-26)48-15-14-39/h6-13,16-21H,2-5,14-15H2,1H3.

What are the key properties of 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 688.63 g/mol, XLogP of 11.73, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 59328427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).