3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate

C34H16F7NO4 — CID 118185236

About 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate

3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate (PubChem CID 118185236) has the molecular formula C34H16F7NO4 and a molecular weight of 635.49 g/mol. Its IUPAC name is 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate.

Molecular Properties

• Compound Name: 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
• PubChem CID: 118185236
• Molecular Formula: C34H16F7NO4
• Molecular Weight: 635.49 g/mol
• Exact Mass: 635.10
• IUPAC Name: 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
• SMILES: N#Cc1c(F)cc(-c2c(F)cc(-c3ccc(OC(=O)CC(=O)Oc4ccc(-c5ccc(F)cc5)c(F)c4)cc3F)cc2F)cc1F
• InChI: InChI=1S/C34H16F7NO4/c35-20-3-1-17(2-4-20)23-7-5-21(13-28(23)38)45-32(43)15-33(44)46-22-6-8-24(29(39)14-22)18-9-30(40)34(31(41)10-18)19-11-26(36)25(16-42)27(37)12-19/h1-14H,15H2
• InChIKey: SWNMNIFUWACXQK-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 76.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.49
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?

The IUPAC name of 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate (CID 118185236) is 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate.

What is the SMILES notation for 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?

The canonical SMILES for 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate is N#Cc1c(F)cc(-c2c(F)cc(-c3ccc(OC(=O)CC(=O)Oc4ccc(-c5ccc(F)cc5)c(F)c4)cc3F)cc2F)cc1F.

What is the InChIKey of 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?

The InChIKey is SWNMNIFUWACXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16F7NO4/c35-20-3-1-17(2-4-20)23-7-5-21(13-28(23)38)45-32(43)15-33(44)46-22-6-8-24(29(39)14-22)18-9-30(40)34(31(41)10-18)19-11-26(36)25(16-42)27(37)12-19/h1-14H,15H2.

What are the key properties of 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?

3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate has a molecular weight of 635.49 g/mol, XLogP of 8.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 1-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate is sourced from PubChem (CID 118185236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).