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

• ChemBase ID: 197530
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)CC)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H20O6/c1-5-19(22)27-14-7-8-15-17(11-14)26-12(2)20(21(15)23)13-6-9-16(24-3)18(10-13)25-4/h6-11H,5H2,1-4H3
• InChIKey: HECHPEBCZYRFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253440
• PubChem CID: 1309197

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5320954
• LogD (pH = 7.4): 3.5320954
• Log P: 3.5320954
• Molar Refractivity: 100.245 cm^3
• Polarizability: 38.427692 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds