methyl 3-(2-iodobenzamido)benzoate

• ChemBase ID: 259740
• Molecular Formular: C15H12INO3
• Molecular Mass: 381.16515
• Monoisotopic Mass: 380.98619125
• SMILES: C(=O)(c1c(I)cccc1)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)c1ccccc1I
• InChI: InChI=1S/C15H12INO3/c1-20-15(19)10-5-4-6-11(9-10)17-14(18)12-7-2-3-8-13(12)16/h2-9H,1H3,(H,17,18)
• InChIKey: CTBDDBHXLPCMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-iodobenzamido)benzoate
• IUPAC Traditional name: methyl 3-(2-iodobenzamido)benzoate
• Synonyms: methyl 3-[(2-iodobenzene)amido]benzoate

Database IDs

• MDL Number: MFCD02271078
• PubChem SID: 164315650
• PubChem CID: 2676456

CALCULATED PROPERTIES

• Acid pKa: 10.17594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9975433
• LogD (pH = 7.4): 3.9968615
• Log P: 3.9975522
• Molar Refractivity: 86.9793 cm^3
• Polarizability: 32.496597 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.232

Product Information

• Purity: 95%