8-iodo-3,4-dimethyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 193093
• Molecular Formular: C13H11IO4
• Molecular Mass: 358.12851
• Monoisotopic Mass: 357.97020683
• SMILES: c12oc(=O)c(c(c1ccc(c2I)OC(=O)C)C)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1I)oc(=O)c(c2C)C
• InChI: InChI=1S/C13H11IO4/c1-6-7(2)13(16)18-12-9(6)4-5-10(11(12)14)17-8(3)15/h4-5H,1-3H3
• InChIKey: WOBAVQQIKOZESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-iodo-3,4-dimethyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 8-iodo-3,4-dimethyl-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164249003
• PubChem CID: 1792643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0145102
• LogD (pH = 7.4): 3.0145102
• Log P: 3.0145102
• Molar Refractivity: 74.6826 cm^3
• Polarizability: 29.08307 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds