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

• ChemBase ID: 189733
• Molecular Formular: C23H16O5
• Molecular Mass: 372.37014
• Monoisotopic Mass: 372.09977361
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccccc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C23H16O5/c1-26-20-10-6-5-9-17(20)19-14-27-21-13-16(11-12-18(21)22(19)24)28-23(25)15-7-3-2-4-8-15/h2-14H,1H3
• InChIKey: NNXBWAKAFZSHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245643
• PubChem CID: 1177118

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8413324
• LogD (pH = 7.4): 4.8413324
• Log P: 4.8413324
• Molar Refractivity: 104.0063 cm^3
• Polarizability: 39.934498 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds