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

C34H32N2O9 — CID 158962811

IUPACmethane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate
SMILESC.C.COC(=O)c1cccc(C(=O)CC(=O)c2ccncc2)c1O.COC(=O)c1cccc2c(=O)cc(-c3ccncc3)oc12
InChIInChI=1S/C16H13NO5.C16H11NO4.2CH4/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;2*1H4
InChIKeyJMVHSXIROGDKFD-UHFFFAOYSA-N
MW612.64 g/mol
LogP5.94
Rot. Bonds7

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

methane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate (PubChem CID 158962811) has the molecular formula C34H32N2O9 and a molecular weight of 612.64 g/mol. Its IUPAC name is methane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate.

Molecular Properties

Compound Namemethane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate
PubChem CID158962811
Molecular FormulaC34H32N2O9
Molecular Weight612.64 g/mol
Exact Mass612.21
IUPAC Namemethane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate
SMILESC.C.COC(=O)c1cccc(C(=O)CC(=O)c2ccncc2)c1O.COC(=O)c1cccc2c(=O)cc(-c3ccncc3)oc12
InChIInChI=1S/C16H13NO5.C16H11NO4.2CH4/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;2*1H4
InChIKeyJMVHSXIROGDKFD-UHFFFAOYSA-N
XLogP5.94
TPSA162.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methane;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

methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate
CID 158800557
(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 methane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate?
The IUPAC name of methane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate (CID 158962811) is methane;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 methane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate?
The canonical SMILES for methane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate is C.C.COC(=O)c1cccc(C(=O)CC(=O)c2ccncc2)c1O.COC(=O)c1cccc2c(=O)cc(-c3ccncc3)oc12.
What is the InChIKey of methane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate?
The InChIKey is JMVHSXIROGDKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5.C16H11NO4.2CH4/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;2*1H4.
What are the key properties of methane;methyl 2-hydroxy-3-(3-oxo-3-pyridin-4-ylpropanoyl)benzoate;methyl 4-oxo-2-pyridin-4-ylchromene-8-carboxylate?
methane;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 612.64 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;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 158962811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).