3-{7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase ID: 196232
• Molecular Formular: C21H18Cl2O5
• Molecular Mass: 421.27062
• Monoisotopic Mass: 420.05312904
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(c(cc1)Cl)Cl)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C21H18Cl2O5/c1-11-14-4-7-18(27-10-13-3-6-16(22)17(23)9-13)12(2)20(14)28-21(26)15(11)5-8-19(24)25/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,24,25)
• InChIKey: PKOWHHVCTXWLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252142
• PubChem CID: 1800374

CALCULATED PROPERTIES

• Acid pKa: 3.7977958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6311884
• LogD (pH = 7.4): 2.0721195
• Log P: 5.3355126
• Molar Refractivity: 106.7817 cm^3
• Polarizability: 41.28435 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds