1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}-2-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 222896
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(c(c(C(=O)Cc2ccc(cc2)OC)ccc1O)O)CN(C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)c1ccc(c(c1O)CN(C)C)O
• InChI: InChI=1S/C18H21NO4/c1-19(2)11-15-16(20)9-8-14(18(15)22)17(21)10-12-4-6-13(23-3)7-5-12/h4-9,20,22H,10-11H2,1-3H3
• InChIKey: WATLLIWGFHSWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}-2-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-{3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl}-2-(4-methoxyphenyl)ethanone

Database IDs

• PubChem SID: 164278806
• PubChem CID: 30858729

CALCULATED PROPERTIES

• Acid pKa: 6.7010894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.79999685
• LogD (pH = 7.4): 1.8986926
• Log P: 1.8999009
• Molar Refractivity: 90.1504 cm^3
• Polarizability: 34.42817 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds