3-benzyl-2-oxo-2H-chromen-4-yl 3,4-dimethoxybenzoate

• ChemBase ID: 193137
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c(c2c(oc1=O)cccc2)OC(=O)c1cc(c(cc1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1c(Cc2ccccc2)c(=O)oc2c1cccc2
• InChI: InChI=1S/C25H20O6/c1-28-21-13-12-17(15-22(21)29-2)24(26)31-23-18-10-6-7-11-20(18)30-25(27)19(23)14-16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3
• InChIKey: WOEBIQIEPVCXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2-oxo-2H-chromen-4-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-benzyl-2-oxochromen-4-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164249047
• PubChem CID: 1426828

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.653394
• LogD (pH = 7.4): 4.653394
• Log P: 4.653394
• Molar Refractivity: 115.2424 cm^3
• Polarizability: 44.333797 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds