3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl benzoate

• ChemBase ID: 197375
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C24H18O6/c1-27-20-11-8-16(12-22(20)28-2)19-14-29-21-13-17(9-10-18(21)23(19)25)30-24(26)15-6-4-3-5-7-15/h3-14H,1-2H3
• InChIKey: YFIYVJDDDYDMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253285
• PubChem CID: 1522926

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6836615
• LogD (pH = 7.4): 4.6836615
• Log P: 4.6836615
• Molar Refractivity: 110.4695 cm^3
• Polarizability: 42.45659 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds