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

• ChemBase ID: 212076
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)C1CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1cc2ccc(cc2oc1=O)OC(=O)C1CC1)OC
• InChI: InChI=1S/C21H18O6/c1-24-14-7-8-18(25-2)16(10-14)17-9-13-5-6-15(11-19(13)27-21(17)23)26-20(22)12-3-4-12/h5-12H,3-4H2,1-2H3
• InChIKey: AJAOUUCLUGILTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267986
• PubChem CID: 4839754

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5231621
• LogD (pH = 7.4): 3.5231621
• Log P: 3.5231621
• Molar Refractivity: 97.4587 cm^3
• Polarizability: 37.793213 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