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

• ChemBase ID: 195790
• Molecular Formular: C20H16Cl2O5
• Molecular Mass: 407.24404
• Monoisotopic Mass: 406.03747897
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(Cl)cccc1Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C20H16Cl2O5/c1-11-13-6-5-12(26-10-15-16(21)3-2-4-17(15)22)9-18(13)27-20(25)14(11)7-8-19(23)24/h2-6,9H,7-8,10H2,1H3,(H,23,24)
• InChIKey: VZHLTZNWRWATAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251700
• PubChem CID: 1799388

CALCULATED PROPERTIES

• Acid pKa: 3.6510081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9759643
• LogD (pH = 7.4): 1.4975396
• Log P: 4.8220916
• Molar Refractivity: 101.7405 cm^3
• Polarizability: 39.509563 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds