5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethyl-2H-chromen-2-one

• ChemBase ID: 194041
• Molecular Formular: C20H17BrO4
• Molecular Mass: 401.25058
• Monoisotopic Mass: 400.03102102
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)c1ccc(cc1)Br)C)C
• Canonical SMILES: Brc1ccc(cc1)C(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C20H17BrO4/c1-11-8-17(19-12(2)13(3)20(23)25-18(19)9-11)24-10-16(22)14-4-6-15(21)7-5-14/h4-9H,10H2,1-3H3
• InChIKey: GXQHJRUSZGBXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 5-[2-(4-bromophenyl)-2-oxoethoxy]-3,4,7-trimethylchromen-2-one

Database IDs

• PubChem SID: 164249951
• PubChem CID: 3710659

CALCULATED PROPERTIES

• Acid pKa: 16.628305
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8350296
• LogD (pH = 7.4): 4.8350296
• Log P: 4.8350296
• Molar Refractivity: 99.2166 cm^3
• Polarizability: 37.90634 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds