4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid

C22H18ClN3O7 — CID 86297546

IUPAC4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid
SMILESCOc1cn(C(C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClN3O7/c1-12(21(28)24-15-6-3-13(4-7-15)22(29)30)25-11-19(33-2)17(10-20(25)27)16-9-14(23)5-8-18(16)26(31)32/h3-12H,1-2H3,(H,24,28)(H,29,30)
InChIKeyPTHBJYOJADPDRP-UHFFFAOYSA-N
MW471.85 g/mol
LogP3.98
Rot. Bonds7

About 4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid

4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid (PubChem CID 86297546) has the molecular formula C22H18ClN3O7 and a molecular weight of 471.85 g/mol. Its IUPAC name is 4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid
PubChem CID86297546
Molecular FormulaC22H18ClN3O7
Molecular Weight471.85 g/mol
Exact Mass471.08
IUPAC Name4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid
SMILESCOc1cn(C(C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H18ClN3O7/c1-12(21(28)24-15-6-3-13(4-7-15)22(29)30)25-11-19(33-2)17(10-20(25)27)16-9-14(23)5-8-18(16)26(31)32/h3-12H,1-2H3,(H,24,28)(H,29,30)
InChIKeyPTHBJYOJADPDRP-UHFFFAOYSA-N
XLogP3.98
TPSA140.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.85
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid?
The IUPAC name of 4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid (CID 86297546) is 4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid is COc1cn(C(C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid?
The InChIKey is PTHBJYOJADPDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O7/c1-12(21(28)24-15-6-3-13(4-7-15)22(29)30)25-11-19(33-2)17(10-20(25)27)16-9-14(23)5-8-18(16)26(31)32/h3-12H,1-2H3,(H,24,28)(H,29,30).
What are the key properties of 4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid?
4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid has a molecular weight of 471.85 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]benzoic acid is sourced from PubChem (CID 86297546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).