3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-methylbenzoate

• ChemBase ID: 189523
• Molecular Formular: C24H18O5
• Molecular Mass: 386.39672
• Monoisotopic Mass: 386.11542368
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccc(cc1)C)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H18O5/c1-15-7-9-16(10-8-15)24(26)29-17-11-12-19-22(13-17)28-14-20(23(19)25)18-5-3-4-6-21(18)27-2/h3-14H,1-2H3
• InChIKey: HJWUHWZISBIHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-methylbenzoate
• IUPAC Traditional name: 3-(2-methoxyphenyl)-4-oxochromen-7-yl 4-methylbenzoate

Database IDs

• PubChem SID: 164245433
• PubChem CID: 1177119

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.354754
• LogD (pH = 7.4): 5.354754
• Log P: 5.354754
• Molar Refractivity: 109.0475 cm^3
• Polarizability: 41.69887 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds