2-(4-hydroxy-3-iodo-5-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 201298
• Molecular Formular: C16H11IO4
• Molecular Mass: 394.16061
• Monoisotopic Mass: 393.97020683
• SMILES: c1(cc(=O)c2c(o1)cccc2)c1cc(c(c(c1)OC)O)I
• Canonical SMILES: COc1cc(cc(c1O)I)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C16H11IO4/c1-20-15-7-9(6-11(17)16(15)19)14-8-12(18)10-4-2-3-5-13(10)21-14/h2-8,19H,1H3
• InChIKey: YRQOODLFSKHIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3-iodo-5-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(4-hydroxy-3-iodo-5-methoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164257208
• PubChem CID: 1285709

CALCULATED PROPERTIES

• Acid pKa: 8.150193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.43413
• LogD (pH = 7.4): 3.364643
• Log P: 3.435093
• Molar Refractivity: 88.7778 cm^3
• Polarizability: 33.547108 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds