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

• ChemBase ID: 198284
• Molecular Formular: C20H17BrO5
• Molecular Mass: 417.24998
• Monoisotopic Mass: 416.02593564
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(Br)cccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1Br
• InChI: InChI=1S/C20H17BrO5/c1-12-15-7-6-14(25-11-13-4-2-3-5-17(13)21)10-18(15)26-20(24)16(12)8-9-19(22)23/h2-7,10H,8-9,11H2,1H3,(H,22,23)
• InChIKey: AHYKLURCZABYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254194
• PubChem CID: 1752837

CALCULATED PROPERTIES

• Acid pKa: 3.6510355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.536654
• LogD (pH = 7.4): 1.0582131
• Log P: 4.382755
• Molar Refractivity: 99.7537 cm^3
• Polarizability: 38.496716 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