7-[2-(4-bromophenyl)-2-oxoethoxy]-4-butyl-8-methyl-2H-chromen-2-one

• ChemBase ID: 196486
• Molecular Formular: C22H21BrO4
• Molecular Mass: 429.30374
• Monoisotopic Mass: 428.06232115
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)c1ccc(cc1)Br
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C22H21BrO4/c1-3-4-5-16-12-21(25)27-22-14(2)20(11-10-18(16)22)26-13-19(24)15-6-8-17(23)9-7-15/h6-12H,3-5,13H2,1-2H3
• InChIKey: IYVUKTLHBLIAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-bromophenyl)-2-oxoethoxy]-4-butyl-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(4-bromophenyl)-2-oxoethoxy]-4-butyl-8-methylchromen-2-one

Database IDs

• PubChem SID: 164252396
• PubChem CID: 1801008

CALCULATED PROPERTIES

• Acid pKa: 16.649982
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7731853
• LogD (pH = 7.4): 5.7731853
• Log P: 5.7731853
• Molar Refractivity: 108.6625 cm^3
• Polarizability: 41.564205 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds