4-({4-[(E)-2-phenylethenyl]phenyl}carbamoyl)butanoic acid

• ChemBase ID: 6172
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c1ccccc1/C=C/c1ccc(cc1)NC(=O)CCCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)/C=C/c1ccccc1)CCCC(=O)O
• InChI: InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+
• InChIKey: FTXJWRRYLLRFMG-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(E)-2-phenylethenyl]phenyl}carbamoyl)butanoic acid
• IUPAC Traditional name: 4-({4-[(E)-2-phenylethenyl]phenyl}carbamoyl)butanoic acid
• Synonyms: 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID

Database IDs

• PubChem SID: 160969597; 99445033
• PubChem CID: 445650

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2113667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5122948
• LogD (pH = 7.4): 0.7945383
• Log P: 3.8202286
• Molar Refractivity: 91.8701 cm^3
• Polarizability: 34.423466 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.13
• LOG S: -5.37
• Solubility (Water): 1.33e-03 g/l

DETAILS

DrugBank - DB08562

Drug information: experimental