7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate

C38H28F6O4 — CID 155197215

About 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate

7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate (PubChem CID 155197215) has the molecular formula C38H28F6O4 and a molecular weight of 662.63 g/mol. Its IUPAC name is 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate.

Molecular Properties

• Compound Name: 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate
• PubChem CID: 155197215
• Molecular Formula: C38H28F6O4
• Molecular Weight: 662.63 g/mol
• Exact Mass: 662.19
• IUPAC Name: 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate
• SMILES: O=C(CCCCCC(=O)Oc1ccc(-c2ccc(-c3ccc(F)c(F)c3)cc2)c(CF)c1)Oc1ccc(-c2ccc(F)c(F)c2)c(F)c1
• InChI: InChI=1S/C38H28F6O4/c39-22-27-18-28(12-14-30(27)24-8-6-23(7-9-24)25-10-16-32(40)35(43)19-25)47-37(45)4-2-1-3-5-38(46)48-29-13-15-31(34(42)21-29)26-11-17-33(41)36(44)20-26/h6-21H,1-5,22H2
• InChIKey: RSYQCBFNXQGOLT-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.63
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate?

The IUPAC name of 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate (CID 155197215) is 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate.

What is the SMILES notation for 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate?

The canonical SMILES for 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate is O=C(CCCCCC(=O)Oc1ccc(-c2ccc(-c3ccc(F)c(F)c3)cc2)c(CF)c1)Oc1ccc(-c2ccc(F)c(F)c2)c(F)c1.

What is the InChIKey of 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate?

The InChIKey is RSYQCBFNXQGOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F6O4/c39-22-27-18-28(12-14-30(27)24-8-6-23(7-9-24)25-10-16-32(40)35(43)19-25)47-37(45)4-2-1-3-5-38(46)48-29-13-15-31(34(42)21-29)26-11-17-33(41)36(44)20-26/h6-21H,1-5,22H2.

What are the key properties of 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate?

7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate has a molecular weight of 662.63 g/mol, XLogP of 10.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate is sourced from PubChem (CID 155197215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).