8-iodo-3,4-dimethyl-7-(prop-2-en-1-yloxy)-2H-chromen-2-one

• ChemBase ID: 193064
• Molecular Formular: C14H13IO3
• Molecular Mass: 356.15569
• Monoisotopic Mass: 355.99094228
• SMILES: c12oc(=O)c(c(c1ccc(c2I)OCC=C)C)C
• Canonical SMILES: C=CCOc1ccc2c(c1I)oc(=O)c(c2C)C
• InChI: InChI=1S/C14H13IO3/c1-4-7-17-11-6-5-10-8(2)9(3)14(16)18-13(10)12(11)15/h4-6H,1,7H2,2-3H3
• InChIKey: ORUOQPFIRCTKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-iodo-3,4-dimethyl-7-(prop-2-en-1-yloxy)-2H-chromen-2-one
• IUPAC Traditional name: 8-iodo-3,4-dimethyl-7-(prop-2-en-1-yloxy)chromen-2-one

Database IDs

• PubChem SID: 164248974
• PubChem CID: 1792613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9808278
• LogD (pH = 7.4): 3.9808278
• Log P: 3.9808278
• Molar Refractivity: 79.1761 cm^3
• Polarizability: 30.477972 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds