propyl 4-(2-oxo-2H-chromene-3-amido)benzoate

• ChemBase ID: 189803
• Molecular Formular: C20H17NO5
• Molecular Mass: 351.35268
• Monoisotopic Mass: 351.11067265
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)Nc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C20H17NO5/c1-2-11-25-19(23)13-7-9-15(10-8-13)21-18(22)16-12-14-5-3-4-6-17(14)26-20(16)24/h3-10,12H,2,11H2,1H3,(H,21,22)
• InChIKey: QIJLUQZPLWOVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-(2-oxo-2H-chromene-3-amido)benzoate
• IUPAC Traditional name: propyl 4-(2-oxochromene-3-amido)benzoate

Database IDs

• PubChem SID: 164245713
• PubChem CID: 1567368

CALCULATED PROPERTIES

• Acid pKa: 12.489688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.687712
• LogD (pH = 7.4): 3.6877086
• Log P: 3.687712
• Molar Refractivity: 97.1981 cm^3
• Polarizability: 36.446064 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds