methyl 4-[2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetamido]benzoate

• ChemBase ID: 226921
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: O1C(=O)CC(c2c1cccc2)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CC1CC(=O)Oc2c1cccc2
• InChI: InChI=1S/C19H17NO5/c1-24-19(23)12-6-8-14(9-7-12)20-17(21)10-13-11-18(22)25-16-5-3-2-4-15(13)16/h2-9,13H,10-11H2,1H3,(H,20,21)
• InChIKey: ISZOGDRNSRZBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 4-[2-(2-oxo-3,4-dihydro-1-benzopyran-4-yl)acetamido]benzoate

Database IDs

• PubChem SID: 164282831
• PubChem CID: 71754066

CALCULATED PROPERTIES

• Acid pKa: 13.404567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7352943
• LogD (pH = 7.4): 2.7352939
• Log P: 2.7352943
• Molar Refractivity: 91.5729 cm^3
• Polarizability: 34.78411 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