ethyl 6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 191703
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c1(c2nc3c(n2C)cccc3)c(oc2c(c1=O)cc(c(c2)O)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(O)c(cc2c(=O)c1c1nc2c(n1C)cccc2)CC
• InChI: InChI=1S/C22H20N2O5/c1-4-12-10-13-17(11-16(12)25)29-20(22(27)28-5-2)18(19(13)26)21-23-14-8-6-7-9-15(14)24(21)3/h6-11,25H,4-5H2,1-3H3
• InChIKey: YVNQUFRHKLCEBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 6-ethyl-7-hydroxy-3-(1-methyl-1,3-benzodiazol-2-yl)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164247613
• PubChem CID: 6068834

CALCULATED PROPERTIES

• Acid pKa: 6.641511
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2129416
• LogD (pH = 7.4): 3.431364
• Log P: 4.243134
• Molar Refractivity: 107.4707 cm^3
• Polarizability: 41.850693 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds