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

• ChemBase ID: 196551
• Molecular Formular: C18H14INO4
• Molecular Mass: 435.21253
• Monoisotopic Mass: 434.99675593
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(I)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)I)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H14INO4/c1-11-7-18(22)24-16-9-14(5-6-15(11)16)23-10-17(21)20-13-4-2-3-12(19)8-13/h2-9H,10H2,1H3,(H,20,21)
• InChIKey: CAVCHGQBOQJOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252461
• PubChem CID: 1801141

CALCULATED PROPERTIES

• Acid pKa: 12.490925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7663126
• LogD (pH = 7.4): 3.7663093
• Log P: 3.7663126
• Molar Refractivity: 100.0182 cm^3
• Polarizability: 37.827694 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds