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

• ChemBase ID: 182587
• Molecular Formular: C19H15BrO6
• Molecular Mass: 419.2228
• Monoisotopic Mass: 418.0052002
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)O)C)cc2)Oc1ccc(Br)cc1
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)Br)C)C
• InChI: InChI=1S/C19H15BrO6/c1-10-18(26-13-5-3-12(20)4-6-13)17(21)15-8-7-14(9-16(15)25-10)24-11(2)19(22)23/h3-9,11H,1-2H3,(H,22,23)
• InChIKey: RGKVWWSCABTOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238497
• PubChem CID: 3587312

CALCULATED PROPERTIES

• Acid pKa: 2.9834826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.608804
• LogD (pH = 7.4): 0.6098904
• Log P: 4.0864105
• Molar Refractivity: 97.999 cm^3
• Polarizability: 37.328487 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