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

• ChemBase ID: 193659
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc(OC)ccc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1OC)C
• InChI: InChI=1S/C25H20O6/c1-15-23(19-9-4-5-10-21(19)29-3)24(26)20-12-11-18(14-22(20)30-15)31-25(27)16-7-6-8-17(13-16)28-2/h4-14H,1-3H3
• InChIKey: CBKGMYRKCUOLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249569
• PubChem CID: 1426489

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.885734
• LogD (pH = 7.4): 4.885734
• Log P: 4.885734
• Molar Refractivity: 116.2886 cm^3
• Polarizability: 44.296364 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds