1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate

C34H28F4NO4P — CID 130443676

About 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate

1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate (PubChem CID 130443676) has the molecular formula C34H28F4NO4P and a molecular weight of 621.57 g/mol. Its IUPAC name is 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate.

Molecular Properties

• Compound Name: 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate
• PubChem CID: 130443676
• Molecular Formula: C34H28F4NO4P
• Molecular Weight: 621.57 g/mol
• Exact Mass: 621.17
• IUPAC Name: 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate
• SMILES: N#Cc1ccc(-c2ccc(OC(=O)CCCCCCCC(=O)Oc3ccc(-c4ccc(F)c(F)c4)c(P)c3)cc2F)cc1F
• InChI: InChI=1S/C34H28F4NO4P/c35-28-15-10-22(17-31(28)38)27-14-12-25(19-32(27)44)43-34(41)7-5-3-1-2-4-6-33(40)42-24-11-13-26(30(37)18-24)21-8-9-23(20-39)29(36)16-21/h8-19H,1-7,44H2
• InChIKey: QROMBRBZSYLPIZ-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 76.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.57
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate?

The IUPAC name of 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate (CID 130443676) is 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate.

What is the SMILES notation for 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate?

The canonical SMILES for 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate is N#Cc1ccc(-c2ccc(OC(=O)CCCCCCCC(=O)Oc3ccc(-c4ccc(F)c(F)c4)c(P)c3)cc2F)cc1F.

What is the InChIKey of 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate?

The InChIKey is QROMBRBZSYLPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F4NO4P/c35-28-15-10-22(17-31(28)38)27-14-12-25(19-32(27)44)43-34(41)7-5-3-1-2-4-6-33(40)42-24-11-13-26(30(37)18-24)21-8-9-23(20-39)29(36)16-21/h8-19H,1-7,44H2.

What are the key properties of 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate?

1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate has a molecular weight of 621.57 g/mol, XLogP of 8.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate is sourced from PubChem (CID 130443676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).