1-(2,4-dihydroxyphenyl)-2-(4-iodophenoxy)ethan-1-one

• ChemBase ID: 183554
• Molecular Formular: C14H11IO4
• Molecular Mass: 370.13921
• Monoisotopic Mass: 369.97020683
• SMILES: c1(c(cc(cc1)O)O)C(=O)COc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)OCC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C14H11IO4/c15-9-1-4-11(5-2-9)19-8-14(18)12-6-3-10(16)7-13(12)17/h1-7,16-17H,8H2
• InChIKey: KAOSGJDFOBWCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxyphenyl)-2-(4-iodophenoxy)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxyphenyl)-2-(4-iodophenoxy)ethanone

Database IDs

• PubChem SID: 164239464
• PubChem CID: 3904525

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.7987
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0174484
• LogD (pH = 7.4): 3.8748488
• Log P: 4.019611
• Molar Refractivity: 79.7472 cm^3
• Polarizability: 30.738817 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Description: Tautomers 5:4
• Classification: Rare Derivatives of Natural Compounds