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

• ChemBase ID: 196647
• Molecular Formular: C20H16Cl2O5
• Molecular Mass: 407.24404
• Monoisotopic Mass: 406.03747897
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(c(cc1)Cl)Cl)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C20H16Cl2O5/c1-10-13-4-6-17(26-9-12-3-5-15(21)16(22)7-12)11(2)19(13)27-20(25)14(10)8-18(23)24/h3-7H,8-9H2,1-2H3,(H,23,24)
• InChIKey: DYNDQMQQEIXXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252557
• PubChem CID: 1749318

CALCULATED PROPERTIES

• Acid pKa: 3.612039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0072014
• LogD (pH = 7.4): 1.5521438
• Log P: 4.890944
• Molar Refractivity: 102.1807 cm^3
• Polarizability: 39.454266 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds