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

C39H35ClN2O8 — CID 158570272

IUPAC4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid
SMILESCOc1cn(C(Cc2ccc(C)cc2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H28ClNO6.C7H7NO2/c1-19-4-6-21(7-5-19)14-28(29(36)15-22-8-10-23(11-9-22)32(38)39)34-18-30(40-3)27(17-31(34)37)26-16-24(33)12-13-25(26)20(2)35;8-6-3-1-5(2-4-6)7(9)10/h4-13,16-18,28H,14-15H2,1-3H3,(H,38,39);1-4H,8H2,(H,9,10)
InChIKeyHRZLQJYTNVNGOR-UHFFFAOYSA-N
MW695.17 g/mol
LogP6.95
Rot. Bonds11

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

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid (PubChem CID 158570272) has the molecular formula C39H35ClN2O8 and a molecular weight of 695.17 g/mol. Its IUPAC name is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid.

Molecular Properties

Compound Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid
PubChem CID158570272
Molecular FormulaC39H35ClN2O8
Molecular Weight695.17 g/mol
Exact Mass694.21
IUPAC Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid
SMILESCOc1cn(C(Cc2ccc(C)cc2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H28ClNO6.C7H7NO2/c1-19-4-6-21(7-5-19)14-28(29(36)15-22-8-10-23(11-9-22)32(38)39)34-18-30(40-3)27(17-31(34)37)26-16-24(33)12-13-25(26)20(2)35;8-6-3-1-5(2-4-6)7(9)10/h4-13,16-18,28H,14-15H2,1-3H3,(H,38,39);1-4H,8H2,(H,9,10)
InChIKeyHRZLQJYTNVNGOR-UHFFFAOYSA-N
XLogP6.95
TPSA165.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid?
The IUPAC name of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid (CID 158570272) is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid.
What is the SMILES notation for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid?
The canonical SMILES for 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid is COc1cn(C(Cc2ccc(C)cc2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid?
The InChIKey is HRZLQJYTNVNGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClNO6.C7H7NO2/c1-19-4-6-21(7-5-19)14-28(29(36)15-22-8-10-23(11-9-22)32(38)39)34-18-30(40-3)27(17-31(34)37)26-16-24(33)12-13-25(26)20(2)35;8-6-3-1-5(2-4-6)7(9)10/h4-13,16-18,28H,14-15H2,1-3H3,(H,38,39);1-4H,8H2,(H,9,10).
What are the key properties of 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid?
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid has a molecular weight of 695.17 g/mol, XLogP of 6.95, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid is sourced from PubChem (CID 158570272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).