methyl 4-(4-phenyloxane-4-amido)benzoate

• ChemBase ID: 226030
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C(=O)(C1(c2ccccc2)CCOCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)C1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H21NO4/c1-24-18(22)15-7-9-17(10-8-15)21-19(23)20(11-13-25-14-12-20)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,23)
• InChIKey: FRUCQRUHVGSMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-phenyloxane-4-amido)benzoate
• IUPAC Traditional name: methyl 4-(4-phenyloxane-4-amido)benzoate

Database IDs

• PubChem SID: 164281940
• PubChem CID: 27377302

CALCULATED PROPERTIES

• Acid pKa: 12.958964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3252573
• LogD (pH = 7.4): 3.325256
• Log P: 3.3252573
• Molar Refractivity: 96.293 cm^3
• Polarizability: 36.549046 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds