methyl 5-(benzyloxy)-2-acetamidobenzoate

• ChemBase ID: 159127
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c1cc(c(cc1OCc1ccccc1)C(=O)OC)NC(=O)C
• Canonical SMILES: COC(=O)c1cc(OCc2ccccc2)ccc1NC(=O)C
• InChI: InChI=1S/C17H17NO4/c1-12(19)18-16-9-8-14(10-15(16)17(20)21-2)22-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,19)
• InChIKey: NMGNTUSTMIVJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(benzyloxy)-2-acetamidobenzoate
• IUPAC Traditional name: methyl 5-(benzyloxy)-2-acetamidobenzoate
• Synonyms: 2-(Acetylamino)-5-(phenylmethoxy)-benzoic Acid Methyl Ester

Database IDs

• CAS Number: 340291-79-4
• PubChem SID: 162253262
• PubChem CID: 69232555

CALCULATED PROPERTIES

• Acid pKa: 12.820445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.431235
• LogD (pH = 7.4): 3.4312334
• Log P: 3.431235
• Molar Refractivity: 84.0221 cm^3
• Polarizability: 31.739325 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dimethyl Sulfoxide; Methanol
• Apperance: Red Solid