2-ethoxyethyl 2-{[3-(4-chlorophenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 189636
• Molecular Formular: C21H19ClO6
• Molecular Mass: 402.82496
• Monoisotopic Mass: 402.08701601
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCCOCC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CCOCCOC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H19ClO6/c1-2-25-9-10-26-20(23)13-27-16-7-8-17-19(11-16)28-12-18(21(17)24)14-3-5-15(22)6-4-14/h3-8,11-12H,2,9-10,13H2,1H3
• InChIKey: XLFPTJFQMCNMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxyethyl 2-{[3-(4-chlorophenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: 2-ethoxyethyl 2-{[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164245546
• PubChem CID: 1562320

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7176516
• LogD (pH = 7.4): 3.7176516
• Log P: 3.7176516
• Molar Refractivity: 103.654 cm^3
• Polarizability: 40.365906 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds