3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 83287
• Molecular Formular: C18H19NO2
• Molecular Mass: 281.34896
• Monoisotopic Mass: 281.14157885
• SMILES: N(c1ccc(cc1)/C=C/C(=O)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H19NO2/c1-19(2)16-9-4-14(5-10-16)6-13-18(20)15-7-11-17(21-3)12-8-15/h4-13H,1-3H3
• InChIKey: VYCHTZRFUNDXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 3-[4-(dimethylamino)phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00025814
• PubChem SID: 162070406
• PubChem CID: 5378142

CALCULATED PROPERTIES

• Acid pKa: 17.5467
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7727046
• LogD (pH = 7.4): 3.8397722
• Log P: 3.840698
• Molar Refractivity: 87.7688 cm^3
• Polarizability: 32.688435 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true