N-(3-iodophenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 197502
• Molecular Formular: C23H16INO4
• Molecular Mass: 497.28191
• Monoisotopic Mass: 497.012406
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1cc(I)ccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)I)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H16INO4/c24-16-7-4-8-17(11-16)25-22(26)14-28-18-9-10-19-20(15-5-2-1-3-6-15)13-23(27)29-21(19)12-18/h1-13H,14H2,(H,25,26)
• InChIKey: UHNKDXYETBFRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-iodophenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(3-iodophenyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164253412
• PubChem CID: 1751221

CALCULATED PROPERTIES

• Acid pKa: 12.490925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9001164
• LogD (pH = 7.4): 4.900113
• Log P: 4.9001164
• Molar Refractivity: 129.2889 cm^3
• Polarizability: 45.471664 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds