2-[3-(3-cyanophenyl)phenoxy]propanoic acid

• ChemBase ID: 484855
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: N#Cc1cc(c2cc(OC(C(=O)O)C)ccc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1cccc(c1)OC(C(=O)O)C
• InChI: InChI=1S/C16H13NO3/c1-11(16(18)19)20-15-7-3-6-14(9-15)13-5-2-4-12(8-13)10-17/h2-9,11H,1H3,(H,18,19)
• InChIKey: JHHNBMRDYUEQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-cyanophenyl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[3-(3-cyanophenyl)phenoxy]propanoic acid
• Synonyms: 2-[(3'-cyanobiphenyl-3-yl)oxy]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.401721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2797155
• LogD (pH = 7.4): -0.036836382
• Log P: 3.3656437
• Molar Refractivity: 73.9575 cm^3
• Polarizability: 29.815985 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -3.9
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4