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

• ChemBase ID: 200229
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(C)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)C(C)C
• InChI: InChI=1S/C22H22O6/c1-12(2)22(24)28-15-7-8-16-18(11-15)27-13(3)20(21(16)23)14-6-9-17(25-4)19(10-14)26-5/h6-12H,1-5H3
• InChIKey: BMIDRXHNNPILJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256139
• PubChem CID: 1757180

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.075082
• LogD (pH = 7.4): 4.075082
• Log P: 4.075082
• Molar Refractivity: 104.8195 cm^3
• Polarizability: 40.26506 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