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

• ChemBase ID: 223849
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: c1(c(c(C(=O)COc2cc(OC)ccc2)ccc1O)O)CN(C)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)c1ccc(c(c1O)CN(C)C)O
• InChI: InChI=1S/C18H21NO5/c1-19(2)10-15-16(20)8-7-14(18(15)22)17(21)11-24-13-6-4-5-12(9-13)23-3/h4-9,20,22H,10-11H2,1-3H3
• InChIKey: OMCVIAJBIOEFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279759
• PubChem CID: 30858737

CALCULATED PROPERTIES

• Acid pKa: 6.627612
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5358188
• LogD (pH = 7.4): 1.5791916
• Log P: 1.5673344
• Molar Refractivity: 91.3906 cm^3
• Polarizability: 35.116425 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds