2-(1H-1,3-benzodiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 229163
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H18N2O4/c1-22-15-8-11(9-16(23-2)18(15)24-3)14(21)10-17-19-12-6-4-5-7-13(12)20-17/h4-9H,10H2,1-3H3,(H,19,20)
• InChIKey: OMULFSWKUNFLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-1-(3,4,5-trimethoxy-phenyl)-ethanone

Database IDs

• MDL Number: MFCD03966873
• PubChem SID: 164285073
• PubChem CID: 2392276

CALCULATED PROPERTIES

• Acid pKa: 10.649526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3824613
• LogD (pH = 7.4): 2.5530756
• Log P: 2.5560224
• Molar Refractivity: 88.96 cm^3
• Polarizability: 35.524464 Å^3
• Polar Surface Area: 73.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.275

Product Information

• Purity: 95%