4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid

C32H25ClN2O6 — CID 152888685

About 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid (PubChem CID 152888685) has the molecular formula C32H25ClN2O6 and a molecular weight of 569.01 g/mol. Its IUPAC name is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid
• PubChem CID: 152888685
• Molecular Formula: C32H25ClN2O6
• Molecular Weight: 569.01 g/mol
• Exact Mass: 568.14
• IUPAC Name: 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid
• SMILES: [C-]#[N+]c1ccc(CC(C(=O)Cc2ccc(C(=O)O)cc2)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)cc1
• InChI: InChI=1S/C32H25ClN2O6/c1-19(36)25-13-10-23(33)16-26(25)27-17-31(38)35(18-30(27)41-3)28(14-20-6-11-24(34-2)12-7-20)29(37)15-21-4-8-22(9-5-21)32(39)40/h4-13,16-18,28H,14-15H2,1,3H3,(H,39,40)
• InChIKey: UDAAJAADLZYTEP-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 107.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.01
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid?

The IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid (CID 152888685) is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid.

What is the SMILES notation for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid?

The canonical SMILES for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid is [C-]#[N+]c1ccc(CC(C(=O)Cc2ccc(C(=O)O)cc2)n2cc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)cc1.

What is the InChIKey of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid?

The InChIKey is UDAAJAADLZYTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN2O6/c1-19(36)25-13-10-23(33)16-26(25)27-17-31(38)35(18-30(27)41-3)28(14-20-6-11-24(34-2)12-7-20)29(37)15-21-4-8-22(9-5-21)32(39)40/h4-13,16-18,28H,14-15H2,1,3H3,(H,39,40).

What are the key properties of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid?

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid has a molecular weight of 569.01 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 152888685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).