2-{[3-(4-bromophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 182745
• Molecular Formular: C18H13BrO6
• Molecular Mass: 405.19622
• Monoisotopic Mass: 403.98955014
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)O)cc2)Oc1ccc(Br)cc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)Br)C
• InChI: InChI=1S/C18H13BrO6/c1-10-18(25-12-4-2-11(19)3-5-12)17(22)14-7-6-13(8-15(14)24-10)23-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)
• InChIKey: JYDVSYDAPJYPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-bromophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164238655
• PubChem CID: 982194

CALCULATED PROPERTIES

• Acid pKa: 2.9155686
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9787722
• LogD (pH = 7.4): 0.03384965
• Log P: 3.517646
• Molar Refractivity: 93.5051 cm^3
• Polarizability: 35.512405 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds