methyl 2-(4,6-dimethyl-2-oxo-2H-pyran-5-amido)benzoate

• ChemBase ID: 187771
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: c1(C(=O)Nc2c(C(=O)OC)cccc2)c(oc(=O)cc1C)C
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C16H15NO5/c1-9-8-13(18)22-10(2)14(9)15(19)17-12-7-5-4-6-11(12)16(20)21-3/h4-8H,1-3H3,(H,17,19)
• InChIKey: KKGSMOJZUKRQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4,6-dimethyl-2-oxo-2H-pyran-5-amido)benzoate
• IUPAC Traditional name: methyl 2-(2,4-dimethyl-6-oxopyran-3-amido)benzoate

Database IDs

• PubChem SID: 164243681
• PubChem CID: 933552

CALCULATED PROPERTIES

• Acid pKa: 12.049629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.714289
• LogD (pH = 7.4): 2.71428
• Log P: 2.7142892
• Molar Refractivity: 82.4984 cm^3
• Polarizability: 30.274075 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds