methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-3-phenylpropanoate

• ChemBase ID: 220548
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C(c1cc(=O)oc2c1ccc(c2OC)OC)Cc1ccccc1
• InChI: InChI=1S/C21H20O6/c1-24-17-10-9-14-15(12-18(22)27-19(14)20(17)25-2)16(21(23)26-3)11-13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3
• InChIKey: MUTHOQRZPDXPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)-3-phenylpropanoate

Database IDs

• PubChem SID: 164276458
• PubChem CID: 17572344

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1589916
• LogD (pH = 7.4): 3.1589916
• Log P: 3.1589916
• Molar Refractivity: 99.063 cm^3
• Polarizability: 38.475292 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