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

• ChemBase ID: 196767
• Molecular Formular: C20H16Cl2O5
• Molecular Mass: 407.24404
• Monoisotopic Mass: 406.03747897
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(c(cc1)Cl)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C20H16Cl2O5/c1-11-14-4-3-13(26-10-12-2-6-16(21)17(22)8-12)9-18(14)27-20(25)15(11)5-7-19(23)24/h2-4,6,8-9H,5,7,10H2,1H3,(H,23,24)
• InChIKey: YRFASYIKCIEUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252677
• PubChem CID: 1297039

CALCULATED PROPERTIES

• Acid pKa: 3.6510515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9760063
• LogD (pH = 7.4): 1.497556
• Log P: 4.8220916
• Molar Refractivity: 101.7405 cm^3
• Polarizability: 39.525993 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