methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate

C17H15NO5 — CID 19972521

IUPACmethyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)C(C)C(=O)c2cccnc2)c1O
InChIInChI=1S/C17H15NO5/c1-10(14(19)11-5-4-8-18-9-11)15(20)12-6-3-7-13(16(12)21)17(22)23-2/h3-10,21H,1-2H3
InChIKeyQBALAJPKLYRCTG-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.28
Rot. Bonds5

About methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate

methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate (PubChem CID 19972521) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate
PubChem CID19972521
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)C(C)C(=O)c2cccnc2)c1O
InChIInChI=1S/C17H15NO5/c1-10(14(19)11-5-4-8-18-9-11)15(20)12-6-3-7-13(16(12)21)17(22)23-2/h3-10,21H,1-2H3
InChIKeyQBALAJPKLYRCTG-UHFFFAOYSA-N
XLogP2.28
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate?
The IUPAC name of methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate (CID 19972521) is methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate?
The canonical SMILES for methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate is COC(=O)c1cccc(C(=O)C(C)C(=O)c2cccnc2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate?
The InChIKey is QBALAJPKLYRCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-10(14(19)11-5-4-8-18-9-11)15(20)12-6-3-7-13(16(12)21)17(22)23-2/h3-10,21H,1-2H3.
What are the key properties of methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate?
methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate has a molecular weight of 313.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(2-methyl-3-oxo-3-pyridin-3-ylpropanoyl)benzoate is sourced from PubChem (CID 19972521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).