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

• ChemBase ID: 198386
• Molecular Formular: C19H15BrO5
• Molecular Mass: 403.2234
• Monoisotopic Mass: 402.01028558
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(Br)ccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)Br
• InChI: InChI=1S/C19H15BrO5/c1-11-15-6-5-14(24-10-12-3-2-4-13(20)7-12)8-17(15)25-19(23)16(11)9-18(21)22/h2-8H,9-10H2,1H3,(H,21,22)
• InChIKey: WCVHCDUYYUSLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254296
• PubChem CID: 1802210

CALCULATED PROPERTIES

• Acid pKa: 3.4592645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9073851
• LogD (pH = 7.4): 0.55103034
• Log P: 3.9381862
• Molar Refractivity: 95.1527 cm^3
• Polarizability: 36.673252 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