2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid

• ChemBase ID: 128534
• Molecular Formular: C20H22O3
• Molecular Mass: 310.38688
• Monoisotopic Mass: 310.15689456
• SMILES: O=C(O)C(Oc1ccc(cc1)C1c2ccccc2CCC1)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)C1CCCc2c1cccc2)(C)C
• InChI: InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)
• InChIKey: XJGBDJOMWKAZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid
• IUPAC Traditional name: nafenopin
• Synonyms: Nafenopin

Database IDs

• CAS Number: 3771-19-5
• PubChem SID: 162222841
• PubChem CID: 19592
• CHEMBL: 1909070
• Chemspider ID: 18456
• KEGG ID: C11371
• Wikipedia Title: Nafenopin

CALCULATED PROPERTIES

• Acid pKa: 3.6998007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.369166
• LogD (pH = 7.4): 1.8626115
• Log P: 5.168165
• Molar Refractivity: 89.9388 cm^3
• Polarizability: 34.954372 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false