ethyl 3-(2-methoxyphenyl)-7-(4-methylbenzoyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 193729
• Molecular Formular: C27H22O7
• Molecular Mass: 458.45938
• Monoisotopic Mass: 458.13655304
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1ccc(cc1)C)C(=O)OCC)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccccc1OC)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H22O7/c1-4-32-27(30)25-23(19-7-5-6-8-21(19)31-3)24(28)20-14-13-18(15-22(20)34-25)33-26(29)17-11-9-16(2)10-12-17/h5-15H,4H2,1-3H3
• InChIKey: WRSIVJHTRLRYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-methoxyphenyl)-7-(4-methylbenzoyloxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2-methoxyphenyl)-7-(4-methylbenzoyloxy)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164249639
• PubChem CID: 1426638

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.7184157
• LogD (pH = 7.4): 5.7184157
• Log P: 5.7184157
• Molar Refractivity: 125.8705 cm^3
• Polarizability: 47.999287 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds