ethyl 4-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoate

• ChemBase ID: 199424
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: C1(OC(=O)c2c(C1)cccc2)(C(=O)Nc1ccc(C(=O)OCC)cc1)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C1(C)OC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C20H19NO5/c1-3-25-17(22)13-8-10-15(11-9-13)21-19(24)20(2)12-14-6-4-5-7-16(14)18(23)26-20/h4-11H,3,12H2,1-2H3,(H,21,24)
• InChIKey: OIGRJWMOPNLVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoate
• IUPAC Traditional name: ethyl 4-(3-methyl-1-oxo-4H-2-benzopyran-3-amido)benzoate

Database IDs

• PubChem SID: 164255334
• PubChem CID: 3159004

CALCULATED PROPERTIES

• Acid pKa: 12.144472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7339034
• LogD (pH = 7.4): 3.7338963
• Log P: 3.7339036
• Molar Refractivity: 96.9873 cm^3
• Polarizability: 36.612286 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds