2-{7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase ID: 196381
• Molecular Formular: C20H17BrO5
• Molecular Mass: 417.24998
• Monoisotopic Mass: 416.02593564
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(Br)ccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)Br
• InChI: InChI=1S/C20H17BrO5/c1-11-15-6-7-17(25-10-13-4-3-5-14(21)8-13)12(2)19(15)26-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)
• InChIKey: STHJGDCGBDTTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC Traditional name: {7-[(3-bromophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetic acid

Database IDs

• PubChem SID: 164252291
• PubChem CID: 1800733

CALCULATED PROPERTIES

• Acid pKa: 3.612039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5678647
• LogD (pH = 7.4): 1.1128072
• Log P: 4.4516077
• Molar Refractivity: 100.1939 cm^3
• Polarizability: 38.425365 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