ethyl 3-(2-chlorophenyl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 192580
• Molecular Formular: C20H17ClO5
• Molecular Mass: 372.79898
• Monoisotopic Mass: 372.07645132
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)O)CC)C(=O)OCC)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(O)c(cc2c(=O)c1c1ccccc1Cl)CC
• InChI: InChI=1S/C20H17ClO5/c1-3-11-9-13-16(10-15(11)22)26-19(20(24)25-4-2)17(18(13)23)12-7-5-6-8-14(12)21/h5-10,22H,3-4H2,1-2H3
• InChIKey: BVWJUVHRGOFESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-chlorophenyl)-6-ethyl-7-hydroxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2-chlorophenyl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164248490
• PubChem CID: 5504280

CALCULATED PROPERTIES

• Acid pKa: 6.686272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9324903
• LogD (pH = 7.4): 4.1840577
• Log P: 4.9596996
• Molar Refractivity: 98.9911 cm^3
• Polarizability: 37.67243 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds