4-hydroxy-2-(2-phenoxypropanamido)benzoic acid

• ChemBase ID: 191415
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: c1(c(NC(=O)C(Oc2ccccc2)C)cc(cc1)O)C(=O)O
• Canonical SMILES: O=C(C(Oc1ccccc1)C)Nc1cc(O)ccc1C(=O)O
• InChI: InChI=1S/C16H15NO5/c1-10(22-12-5-3-2-4-6-12)15(19)17-14-9-11(18)7-8-13(14)16(20)21/h2-10,18H,1H3,(H,17,19)(H,20,21)
• InChIKey: HZXFHKRNSGNOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(2-phenoxypropanamido)benzoic acid
• IUPAC Traditional name: 4-hydroxy-2-(2-phenoxypropanamido)benzoic acid

Database IDs

• PubChem SID: 164247325
• PubChem CID: 3676104

CALCULATED PROPERTIES

• Acid pKa: 3.8693762
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6653739
• LogD (pH = 7.4): 0.06788157
• Log P: 3.3006415
• Molar Refractivity: 80.6141 cm^3
• Polarizability: 30.290916 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds