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

• ChemBase ID: 189605
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)Nc1ccc(C(=O)OCCOC)cc1
• Canonical SMILES: COCCOC(=O)c1ccc(cc1)NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C20H17NO6/c1-25-10-11-26-19(23)13-6-8-15(9-7-13)21-18(22)16-12-14-4-2-3-5-17(14)27-20(16)24/h2-9,12H,10-11H2,1H3,(H,21,22)
• InChIKey: ZWQCZPJPBFSYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245515
• PubChem CID: 1630886

CALCULATED PROPERTIES

• Acid pKa: 12.489141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.761406
• LogD (pH = 7.4): 2.7614026
• Log P: 2.761406
• Molar Refractivity: 98.969 cm^3
• Polarizability: 37.162937 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds