[[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

C31H26F3O6P — CID 18510247

About [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18510247) has the molecular formula C31H26F3O6P and a molecular weight of 582.51 g/mol. Its IUPAC name is [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 18510247
• Molecular Formula: C31H26F3O6P
• Molecular Weight: 582.51 g/mol
• Exact Mass: 582.14
• IUPAC Name: [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: COC(=O)c1ccc(C(=O)C(Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H26F3O6P/c1-40-29(36)24-11-9-23(10-12-24)28(35)30(19-21-5-3-2-4-6-21,25-15-17-27(32)18-16-25)20-22-7-13-26(14-8-22)31(33,34)41(37,38)39/h2-18H,19-20H2,1H3,(H2,37,38,39)
• InChIKey: RRJOBXKQVHPDTN-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (CID 18510247) is [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(C(=O)C(Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c2ccc(F)cc2)cc1.

What is the InChIKey of [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is RRJOBXKQVHPDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3O6P/c1-40-29(36)24-11-9-23(10-12-24)28(35)30(19-21-5-3-2-4-6-21,25-15-17-27(32)18-16-25)20-22-7-13-26(14-8-22)31(33,34)41(37,38)39/h2-18H,19-20H2,1H3,(H2,37,38,39).

What are the key properties of [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

[[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 582.51 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18510247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).