methyl 2-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 198373
• Molecular Formular: C22H19ClO7
• Molecular Mass: 430.83506
• Monoisotopic Mass: 430.08193063
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc2c(c1)OCO2)Cl)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H19ClO7/c1-11-14-4-5-17(12(2)21(14)30-22(25)15(11)7-20(24)26-3)27-9-13-6-18-19(8-16(13)23)29-10-28-18/h4-6,8H,7,9-10H2,1-3H3
• InChIKey: ZYFGLKNBKFXSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164254283
• PubChem CID: 1306430

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.056027
• LogD (pH = 7.4): 4.056027
• Log P: 4.056027
• Molar Refractivity: 107.9119 cm^3
• Polarizability: 42.127136 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