2-{4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy}acetic acid

• ChemBase ID: 3435
• Molecular Formular: C24H24O4
• Molecular Mass: 376.44496
• Monoisotopic Mass: 376.16745925
• SMILES: Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1
• Canonical SMILES: OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)Cc1ccccc1)O
• InChI: InChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)
• InChIKey: JYHIGYLGYNCMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy}acetic acid
• IUPAC Traditional name: 4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxyacetic acid
• Synonyms: GC-24

Database IDs

• PubChem SID: 46504743; 160966874
• PubChem CID: 448011

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.915188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.609356
• LogD (pH = 7.4): 2.9940856
• Log P: 6.2004232
• Molar Refractivity: 110.1435 cm^3
• Polarizability: 42.04572 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.21
• LOG S: -5.97
• Solubility (Water): 4.04e-04 g/l

DETAILS

DrugBank - DB03788

Drug information: experimental