2-(3-iodo-4,5-dimethoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 200440
• Molecular Formular: C17H13IO4
• Molecular Mass: 408.18719
• Monoisotopic Mass: 407.9858569
• SMILES: c1(cc(=O)c2c(o1)cccc2)c1cc(c(c(c1)OC)OC)I
• Canonical SMILES: COc1c(I)cc(cc1OC)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H13IO4/c1-20-16-8-10(7-12(18)17(16)21-2)15-9-13(19)11-5-3-4-6-14(11)22-15/h3-9H,1-2H3
• InChIKey: MDQFXFWFUPKMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256350
• PubChem CID: 1757878

CALCULATED PROPERTIES

• Acid pKa: 15.570874
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.580987
• LogD (pH = 7.4): 3.580987
• Log P: 3.580987
• Molar Refractivity: 93.2601 cm^3
• Polarizability: 35.430748 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds