1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate

C35H18F6N2O4 — CID 144993684

About 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate

1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate (PubChem CID 144993684) has the molecular formula C35H18F6N2O4 and a molecular weight of 644.53 g/mol. Its IUPAC name is 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate.

Molecular Properties

• Compound Name: 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate
• PubChem CID: 144993684
• Molecular Formula: C35H18F6N2O4
• Molecular Weight: 644.53 g/mol
• Exact Mass: 644.12
• IUPAC Name: 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate
• SMILES: [H]/N=C(\C(=O)Oc1ccc(-c2ccc(C)cc2)c(F)c1)C(=O)Oc1ccc(-c2cc(F)c(-c3cc(F)c(C#N)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C35H18F6N2O4/c1-17-2-4-18(5-3-17)23-8-6-21(14-28(23)38)46-34(44)33(43)35(45)47-22-7-9-24(29(39)15-22)19-10-30(40)32(31(41)11-19)20-12-26(36)25(16-42)27(37)13-20/h2-15,43H,1H3/b43-33+
• InChIKey: NGHVUCYFYIUBBR-FXLOMAGBSA-N
• XLogP: 8.23
• TPSA: 100.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.53
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate?

The IUPAC name of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate (CID 144993684) is 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate.

What is the SMILES notation for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate?

The canonical SMILES for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate is [H]/N=C(\C(=O)Oc1ccc(-c2ccc(C)cc2)c(F)c1)C(=O)Oc1ccc(-c2cc(F)c(-c3cc(F)c(C#N)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate?

The InChIKey is NGHVUCYFYIUBBR-FXLOMAGBSA-N. The full InChI is InChI=1S/C35H18F6N2O4/c1-17-2-4-18(5-3-17)23-8-6-21(14-28(23)38)46-34(44)33(43)35(45)47-22-7-9-24(29(39)15-22)19-10-30(40)32(31(41)11-19)20-12-26(36)25(16-42)27(37)13-20/h2-15,43H,1H3/b43-33+.

What are the key properties of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate?

1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate has a molecular weight of 644.53 g/mol, XLogP of 8.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl] 3-O-[3-fluoro-4-(4-methylphenyl)phenyl] 2-iminopropanedioate is sourced from PubChem (CID 144993684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).