(2E)-1-(9H-carbazol-3-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 181488
• Molecular Formular: C22H17NO2
• Molecular Mass: 327.37588
• Monoisotopic Mass: 327.12592879
• SMILES: [nH]1c2c(c3c1cccc3)cc(C(=O)/C=C/c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H17NO2/c1-25-17-10-6-15(7-11-17)8-13-22(24)16-9-12-21-19(14-16)18-4-2-3-5-20(18)23-21/h2-14,23H,1H3/b13-8+
• InChIKey: UWJKYQVLHFRRED-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(9H-carbazol-3-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(9H-carbazol-3-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164237398
• PubChem CID: 5900677

CALCULATED PROPERTIES

• Acid pKa: 14.547081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.850294
• LogD (pH = 7.4): 4.850294
• Log P: 4.850294
• Molar Refractivity: 100.7544 cm^3
• Polarizability: 40.718414 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds