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

• ChemBase ID: 197846
• Molecular Formular: C20H17BrO5
• Molecular Mass: 417.24998
• Monoisotopic Mass: 416.02593564
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(Br)ccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)Br
• InChI: InChI=1S/C20H17BrO5/c1-12-16-6-5-15(25-11-13-3-2-4-14(21)9-13)10-18(16)26-20(24)17(12)7-8-19(22)23/h2-6,9-10H,7-8,11H2,1H3,(H,22,23)
• InChIKey: QFTKKGXHTQGGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253756
• PubChem CID: 3815734

CALCULATED PROPERTIES

• Acid pKa: 3.6510518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5366697
• LogD (pH = 7.4): 1.0582192
• Log P: 4.382755
• Molar Refractivity: 99.7537 cm^3
• Polarizability: 38.495815 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