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

• ChemBase ID: 197055
• Molecular Formular: C21H17ClO7
• Molecular Mass: 416.80848
• Monoisotopic Mass: 416.06628056
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc2c(c1)OCO2)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H17ClO7/c1-11-14-3-2-13(7-17(14)29-21(25)15(11)4-5-20(23)24)26-9-12-6-18-19(8-16(12)22)28-10-27-18/h2-3,6-8H,4-5,9-10H2,1H3,(H,23,24)
• InChIKey: MXOBUTKMQUDIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252965
• PubChem CID: 2956362

CALCULATED PROPERTIES

• Acid pKa: 3.6510296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9951738
• LogD (pH = 7.4): 0.51673645
• Log P: 3.8412802
• Molar Refractivity: 102.7026 cm^3
• Polarizability: 40.128033 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds