(2E)-1-(4-bromophenyl)-3-{6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}prop-2-en-1-one

• ChemBase ID: 210505
• Molecular Formular: C21H22BrNO4
• Molecular Mass: 432.30768
• Monoisotopic Mass: 431.07322019
• SMILES: c12c(c(/C=C/C(=O)c3ccc(cc3)Br)c(cc1OCO2)CCN(C)C)OC
• Canonical SMILES: COc1c(/C=C/C(=O)c2ccc(cc2)Br)c(CCN(C)C)cc2c1OCO2
• InChI: InChI=1S/C21H22BrNO4/c1-23(2)11-10-15-12-19-21(27-13-26-19)20(25-3)17(15)8-9-18(24)14-4-6-16(22)7-5-14/h4-9,12H,10-11,13H2,1-3H3/b9-8+
• InChIKey: BKEMLHYTEQVLPN-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-bromophenyl)-3-{6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-bromophenyl)-3-{6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164266415
• PubChem CID: 6216859

CALCULATED PROPERTIES

• Acid pKa: 16.363585
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.623059
• LogD (pH = 7.4): 3.393898
• Log P: 4.354698
• Molar Refractivity: 110.0276 cm^3
• Polarizability: 41.86346 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds