methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate

C23H19NO4 — CID 71220113

IUPACmethyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate
SMILESCOC(=O)c1cccc(CC(C(=O)c2ccccc2)C(=O)c2ccccn2)c1
InChIInChI=1S/C23H19NO4/c1-28-23(27)18-11-7-8-16(14-18)15-19(21(25)17-9-3-2-4-10-17)22(26)20-12-5-6-13-24-20/h2-14,19H,15H2,1H3
InChIKeyDWSINCVTUCCEDW-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.79
Rot. Bonds7

About methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate

methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate (PubChem CID 71220113) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate
PubChem CID71220113
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Namemethyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate
SMILESCOC(=O)c1cccc(CC(C(=O)c2ccccc2)C(=O)c2ccccn2)c1
InChIInChI=1S/C23H19NO4/c1-28-23(27)18-11-7-8-16(14-18)15-19(21(25)17-9-3-2-4-10-17)22(26)20-12-5-6-13-24-20/h2-14,19H,15H2,1H3
InChIKeyDWSINCVTUCCEDW-UHFFFAOYSA-N
XLogP3.79
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-amino-3-(pyridine-2-carbonylamino)benzoate
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methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate?
The IUPAC name of methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate (CID 71220113) is methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate.
What is the SMILES notation for methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate?
The canonical SMILES for methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate is COC(=O)c1cccc(CC(C(=O)c2ccccc2)C(=O)c2ccccn2)c1.
What is the InChIKey of methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate?
The InChIKey is DWSINCVTUCCEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-28-23(27)18-11-7-8-16(14-18)15-19(21(25)17-9-3-2-4-10-17)22(26)20-12-5-6-13-24-20/h2-14,19H,15H2,1H3.
What are the key properties of methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate?
methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate has a molecular weight of 373.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzoyl-3-oxo-3-pyridin-2-ylpropyl)benzoate is sourced from PubChem (CID 71220113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).