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

• ChemBase ID: 196437
• Molecular Formular: C22H19ClO7
• Molecular Mass: 430.83506
• Monoisotopic Mass: 430.08193063
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc2c(c1)OCO2)Cl)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H19ClO7/c1-11-14-3-5-17(12(2)21(14)30-22(26)15(11)4-6-20(24)25)27-9-13-7-18-19(8-16(13)23)29-10-28-18/h3,5,7-8H,4,6,9-10H2,1-2H3,(H,24,25)
• InChIKey: CKYCEFTUODMZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252347
• PubChem CID: 1800867

CALCULATED PROPERTIES

• Acid pKa: 3.7977755
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6503575
• LogD (pH = 7.4): 1.0912989
• Log P: 4.3547015
• Molar Refractivity: 107.7438 cm^3
• Polarizability: 41.884735 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