3-(4-iodophenoxymethyl)benzamide

• ChemBase ID: 238787
• Molecular Formular: C14H12INO2
• Molecular Mass: 353.15505
• Monoisotopic Mass: 352.99127663
• SMILES: C(=O)(c1cc(COc2ccc(I)cc2)ccc1)N
• Canonical SMILES: Ic1ccc(cc1)OCc1cccc(c1)C(=O)N
• InChI: InChI=1S/C14H12INO2/c15-12-4-6-13(7-5-12)18-9-10-2-1-3-11(8-10)14(16)17/h1-8H,9H2,(H2,16,17)
• InChIKey: HGQMTKJJDPWXSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenoxymethyl)benzamide
• IUPAC Traditional name: 3-(4-iodophenoxymethyl)benzamide
• Synonyms: 3-(4-iodophenoxymethyl)benzamide

Database IDs

• MDL Number: MFCD13201599
• PubChem SID: 164294697
• PubChem CID: 47173105

CALCULATED PROPERTIES

• Acid pKa: 14.401358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3196323
• LogD (pH = 7.4): 3.3196325
• Log P: 3.3196325
• Molar Refractivity: 79.5747 cm^3
• Polarizability: 30.359274 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.605

Product Information

• Purity: 95%