4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid

C23H19ClN2O7 — CID 147601345

IUPAC4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
SMILESCOc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H19ClN2O7/c1-13(20(27)9-14-3-5-15(6-4-14)23(29)30)25-12-21(33-2)18(11-22(25)28)17-10-16(24)7-8-19(17)26(31)32/h3-8,10-13H,9H2,1-2H3,(H,29,30)
InChIKeyGAEYGKSFQXLVIY-UHFFFAOYSA-N
MW470.87 g/mol
LogP4.16
Rot. Bonds8

About 4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid

4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid (PubChem CID 147601345) has the molecular formula C23H19ClN2O7 and a molecular weight of 470.87 g/mol. Its IUPAC name is 4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
PubChem CID147601345
Molecular FormulaC23H19ClN2O7
Molecular Weight470.87 g/mol
Exact Mass470.09
IUPAC Name4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
SMILESCOc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H19ClN2O7/c1-13(20(27)9-14-3-5-15(6-4-14)23(29)30)25-12-21(33-2)18(11-22(25)28)17-10-16(24)7-8-19(17)26(31)32/h3-8,10-13H,9H2,1-2H3,(H,29,30)
InChIKeyGAEYGKSFQXLVIY-UHFFFAOYSA-N
XLogP4.16
TPSA128.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 54.16
H-Bond Donors ≤ 51
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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Related Compounds

4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 159924126
4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 162022525
4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 160551023
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methyl-2-oxohexyl]benzoic acid
CID 148908170
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
CID 149365728
tert-butyl 4-[3-[4-[5-chloro-2-(difluoromethoxy)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 148781191
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid
CID 159466977
4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 160773079
4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
CID 157261062
4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4,4-dideuterio-2-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]benzoic acid
CID 147961611
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid
CID 153073849
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid
CID 152888685

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The IUPAC name of 4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid (CID 147601345) is 4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid is COc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The InChIKey is GAEYGKSFQXLVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O7/c1-13(20(27)9-14-3-5-15(6-4-14)23(29)30)25-12-21(33-2)18(11-22(25)28)17-10-16(24)7-8-19(17)26(31)32/h3-8,10-13H,9H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid has a molecular weight of 470.87 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid is sourced from PubChem (CID 147601345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).