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

C38H35ClN4O8 — CID 159845107

IUPAC4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid
SMILESCOc1cn(C(Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H28ClN3O6.C7H7NO2/c1-18(36)24-10-7-21(32)14-25(24)26-16-30(38)34(17-29(26)41-2)27(15-22-11-12-35(33-22)23-8-9-23)28(37)13-19-3-5-20(6-4-19)31(39)40;8-6-3-1-5(2-4-6)7(9)10/h3-7,10-12,14,16-17,23,27H,8-9,13,15H2,1-2H3,(H,39,40);1-4H,8H2,(H,9,10)
InChIKeyNPESKAXCUPUKCS-UHFFFAOYSA-N
MW711.17 g/mol
LogP6.17
Rot. Bonds12

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

4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid (PubChem CID 159845107) has the molecular formula C38H35ClN4O8 and a molecular weight of 711.17 g/mol. Its IUPAC name is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid.

Molecular Properties

Compound Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid
PubChem CID159845107
Molecular FormulaC38H35ClN4O8
Molecular Weight711.17 g/mol
Exact Mass710.21
IUPAC Name4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid
SMILESCOc1cn(C(Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H28ClN3O6.C7H7NO2/c1-18(36)24-10-7-21(32)14-25(24)26-16-30(38)34(17-29(26)41-2)27(15-22-11-12-35(33-22)23-8-9-23)28(37)13-19-3-5-20(6-4-19)31(39)40;8-6-3-1-5(2-4-6)7(9)10/h3-7,10-12,14,16-17,23,27H,8-9,13,15H2,1-2H3,(H,39,40);1-4H,8H2,(H,9,10)
InChIKeyNPESKAXCUPUKCS-UHFFFAOYSA-N
XLogP6.17
TPSA183.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.17
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(1-cyclopropylpyrazol-3-yl)-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-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid (CID 159845107) is 4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-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-(1-cyclopropylpyrazol-3-yl)-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-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid is COc1cn(C(Cc2ccn(C3CC3)n2)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-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid?
The InChIKey is NPESKAXCUPUKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O6.C7H7NO2/c1-18(36)24-10-7-21(32)14-25(24)26-16-30(38)34(17-29(26)41-2)27(15-22-11-12-35(33-22)23-8-9-23)28(37)13-19-3-5-20(6-4-19)31(39)40;8-6-3-1-5(2-4-6)7(9)10/h3-7,10-12,14,16-17,23,27H,8-9,13,15H2,1-2H3,(H,39,40);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-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid?
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid has a molecular weight of 711.17 g/mol, XLogP of 6.17, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid is sourced from PubChem (CID 159845107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).