3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 220023
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OC(=O)C
• InChI: InChI=1S/C19H16O6/c1-11(20)24-14-6-4-13-8-15(19(21)25-17(13)10-14)12-5-7-16(22-2)18(9-12)23-3/h4-10H,1-3H3
• InChIKey: VVUKIEHKMGJUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164275933
• PubChem CID: 226515

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7433658
• LogD (pH = 7.4): 2.7433658
• Log P: 2.7433658
• Molar Refractivity: 90.0595 cm^3
• Polarizability: 34.84204 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