2-[(4-phenoxyphenyl)formamido]acetic acid

• ChemBase ID: 228339
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: C(=O)(NCC(=O)O)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C15H13NO4/c17-14(18)10-16-15(19)11-6-8-13(9-7-11)20-12-4-2-1-3-5-12/h1-9H,10H2,(H,16,19)(H,17,18)
• InChIKey: RWPWRWSNTGJXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-phenoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-phenoxyphenyl)formamido]acetic acid
• Synonyms: (4-Phenoxy-benzoylamino)-acetic acid

Database IDs

• MDL Number: MFCD03970397
• PubChem SID: 164284249
• PubChem CID: 2404831

CALCULATED PROPERTIES

• Acid pKa: 3.0342517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40545192
• LogD (pH = 7.4): -1.444553
• Log P: 2.0258327
• Molar Refractivity: 72.3585 cm^3
• Polarizability: 27.70097 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.752

Product Information

• Purity: 95%