methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate

C32H24N2O9 — CID 158800557

IUPACmethyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate
SMILESCOC(=O)c1cccc(C(=O)CC(=O)c2ccncc2)c1O.COC(=O)c1cccc2c(=O)cc(-c3ccncc3)oc12
InChIInChI=1S/C16H13NO5.C16H11NO4/c1-22-16(21)12-4-2-3-11(15(12)20)14(19)9-13(18)10-5-7-17-8-6-10;1-20-16(19)12-4-2-3-11-13(18)9-14(21-15(11)12)10-5-7-17-8-6-10/h2-8,20H,9H2,1H3;2-9H,1H3
InChIKeyITKUXJFQYHGCHS-UHFFFAOYSA-N
MW580.55 g/mol
LogP4.67
Rot. Bonds7

About methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate

methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate (PubChem CID 158800557) has the molecular formula C32H24N2O9 and a molecular weight of 580.55 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate
PubChem CID158800557
Molecular FormulaC32H24N2O9
Molecular Weight580.55 g/mol
Exact Mass580.15
IUPAC Namemethyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate
SMILESCOC(=O)c1cccc(C(=O)CC(=O)c2ccncc2)c1O.COC(=O)c1cccc2c(=O)cc(-c3ccncc3)oc12
InChIInChI=1S/C16H13NO5.C16H11NO4/c1-22-16(21)12-4-2-3-11(15(12)20)14(19)9-13(18)10-5-7-17-8-6-10;1-20-16(19)12-4-2-3-11-13(18)9-14(21-15(11)12)10-5-7-17-8-6-10/h2-8,20H,9H2,1H3;2-9H,1H3
InChIKeyITKUXJFQYHGCHS-UHFFFAOYSA-N
XLogP4.67
TPSA162.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate
CID 158962811
(7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate
CID 146347181
N-methyl-N-(5-methyl-1,3-thiazol-2-yl)-4-oxo-2-pyridin-4-ylchromene-8-carboxamide
CID 90305485
methyl 2-hydroxy-3-[3-oxo-3-[2-(trifluoromethyl)-3-pyridinyl]propanoyl]benzoate
CID 58477324
2-(4-hydroxyphenyl)-8-methoxychromen-4-one
CID 11687621
methyl (3R)-3-pyridin-4-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488872
sodium 2-(4-oxo-2-phenylchromen-8-yl)acetate
CID 23682652
2-(4-chlorophenyl)-4-oxochromene-8-carboxylic acid;hydrochloride
CID 70487550
8-(hydroxymethyl)-2-phenylchromen-4-one
CID 141073629
4-oxo-2-phenyl-N-(2-piperidin-1-ylethyl)chromene-8-carboxamide
CID 13420536
methyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate
CID 74891373
methyl 2-[[4-hydroxy-2-oxo-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-3-yl]oxymethyl]benzoate
CID 54730349

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate (CID 158800557) is methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate is COC(=O)c1cccc(C(=O)CC(=O)c2ccncc2)c1O.COC(=O)c1cccc2c(=O)cc(-c3ccncc3)oc12.
What is the InChIKey of methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate?
The InChIKey is ITKUXJFQYHGCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5.C16H11NO4/c1-22-16(21)12-4-2-3-11(15(12)20)14(19)9-13(18)10-5-7-17-8-6-10;1-20-16(19)12-4-2-3-11-13(18)9-14(21-15(11)12)10-5-7-17-8-6-10/h2-8,20H,9H2,1H3;2-9H,1H3.
What are the key properties of methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate?
methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate has a molecular weight of 580.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate is sourced from PubChem (CID 158800557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).