3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 2-methylpropanoate

• ChemBase ID: 212008
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)C(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1cc2ccc(cc2oc1=O)OC(=O)C(C)C)OC
• InChI: InChI=1S/C21H20O6/c1-12(2)20(22)26-15-6-5-13-9-17(21(23)27-19(13)11-15)16-10-14(24-3)7-8-18(16)25-4/h5-12H,1-4H3
• InChIKey: ZFROAEVQZGIVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl 2-methylpropanoate
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164267918
• PubChem CID: 4839588

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.986888
• LogD (pH = 7.4): 3.986888
• Log P: 3.986888
• Molar Refractivity: 99.2609 cm^3
• Polarizability: 38.51473 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