methyl 2-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 197393
• Molecular Formular: C21H17ClO7
• Molecular Mass: 416.80848
• Monoisotopic Mass: 416.06628056
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc2c(c1)OCO2)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H17ClO7/c1-11-14-4-3-13(6-17(14)29-21(24)15(11)7-20(23)25-2)26-9-12-5-18-19(8-16(12)22)28-10-27-18/h3-6,8H,7,9-10H2,1-2H3
• InChIKey: SGGLTPMHLBOCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4-methyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164253303
• PubChem CID: 1751022

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5426056
• LogD (pH = 7.4): 3.5426056
• Log P: 3.5426056
• Molar Refractivity: 102.8707 cm^3
• Polarizability: 40.369663 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds