3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl cyclopropanecarboxylate

• ChemBase ID: 211855
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c1(c(c2c(oc1=O)ccc(OC(=O)C1CC1)c2)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)cc(cc2)OC(=O)C1CC1)OC
• InChI: InChI=1S/C22H20O6/c1-12-16-11-15(27-21(23)13-4-5-13)7-9-19(16)28-22(24)20(12)17-10-14(25-2)6-8-18(17)26-3/h6-11,13H,4-5H2,1-3H3
• InChIKey: VWWQRWWBVXUEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl cyclopropanecarboxylate
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl cyclopropanecarboxylate

Database IDs

• PubChem SID: 164267765
• PubChem CID: 4839272

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8225567
• LogD (pH = 7.4): 3.8225567
• Log P: 3.8225567
• Molar Refractivity: 101.7407 cm^3
• Polarizability: 39.62865 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