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

• ChemBase ID: 195690
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(OC)ccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H20O7/c1-28-17-6-4-5-16(11-17)25(27)32-18-8-9-19-22(13-18)31-14-20(24(19)26)15-7-10-21(29-2)23(12-15)30-3/h4-14H,1-3H3
• InChIKey: RHWBPFQTVRFPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251600
• PubChem CID: 1522936

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.52599
• LogD (pH = 7.4): 4.52599
• Log P: 4.52599
• Molar Refractivity: 116.9327 cm^3
• Polarizability: 44.98517 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds