2-[4-(benzyloxy)-3-hydroxyphenyl]-N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}acetamide

• ChemBase ID: 161806
• Molecular Formular: C31H31NO5
• Molecular Mass: 497.58154
• Monoisotopic Mass: 497.2202231
• SMILES: c1c(c(ccc1CCNC(=O)Cc1ccc(c(c1)O)OCc1ccccc1)OCc1ccccc1)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2ccc(c(c2)O)OCc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H31NO5/c1-35-30-19-23(12-15-29(30)37-22-25-10-6-3-7-11-25)16-17-32-31(34)20-26-13-14-28(27(33)18-26)36-21-24-8-4-2-5-9-24/h2-15,18-19,33H,16-17,20-22H2,1H3,(H,32,34)
• InChIKey: FJKXBNPFQCEMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)-3-hydroxyphenyl]-N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}acetamide
• IUPAC Traditional name: 2-[4-(benzyloxy)-3-hydroxyphenyl]-N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}acetamide
• Synonyms: 3-Hydroxy-N-[2-[3-methoxy-4-(phenylmethoxy)phenyl]ethyl]-4-(phenylmethoxy)benzeneacetamide; N-2-(4-Benzyloxy-3-methoxyphenethyl)-4-benzyloxy-3-hydroxyphenylacetamide

Database IDs

• CAS Number: 62744-12-1
• PubChem SID: 162255941
• PubChem CID: 71313892

CALCULATED PROPERTIES

• Acid pKa: 9.840974
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.713209
• LogD (pH = 7.4): 5.711669
• Log P: 5.713229
• Molar Refractivity: 144.0478 cm^3
• Polarizability: 55.83926 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Brown Glassy Solid