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

• ChemBase ID: 200396
• Molecular Formular: C16H11IO5
• Molecular Mass: 410.16001
• Monoisotopic Mass: 409.96512145
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1cc(c(c(c1)OC)O)I
• Canonical SMILES: COc1cc(cc(c1O)I)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C16H11IO5/c1-21-15-5-8(4-11(17)16(15)20)14-7-12(19)10-6-9(18)2-3-13(10)22-14/h2-7,18,20H,1H3
• InChIKey: KLQBDBAZDWSLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(4-hydroxy-3-iodo-5-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-hydroxy-2-(4-hydroxy-3-iodo-5-methoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164256306
• PubChem CID: 1285710

CALCULATED PROPERTIES

• Acid pKa: 8.10762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.130465
• LogD (pH = 7.4): 3.053247
• Log P: 3.1315277
• Molar Refractivity: 90.7587 cm^3
• Polarizability: 34.228188 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds