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

• ChemBase ID: 189619
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)Nc1ccc(C(=O)OCCOCC)cc1
• Canonical SMILES: CCOCCOC(=O)c1ccc(cc1)NC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H19NO6/c1-2-26-11-12-27-20(24)14-7-9-16(10-8-14)22-19(23)17-13-15-5-3-4-6-18(15)28-21(17)25/h3-10,13H,2,11-12H2,1H3,(H,22,23)
• InChIKey: DXZIFEZKIZPFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245529
• PubChem CID: 1553973

CALCULATED PROPERTIES

• Acid pKa: 12.489141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.118214
• LogD (pH = 7.4): 3.1182106
• Log P: 3.1182141
• Molar Refractivity: 103.7176 cm^3
• Polarizability: 38.997353 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds