methyl 2-(6-chloro-4-methyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)acetate

• ChemBase ID: 197776
• Molecular Formular: C22H19ClO5
• Molecular Mass: 398.83626
• Monoisotopic Mass: 398.09210139
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC/C=C/c1ccccc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC/C=C/c1ccccc1)Cl
• InChI: InChI=1S/C22H19ClO5/c1-14-16-11-18(23)20(27-10-6-9-15-7-4-3-5-8-15)13-19(16)28-22(25)17(14)12-21(24)26-2/h3-9,11,13H,10,12H2,1-2H3/b9-6+
• InChIKey: AQWTZLOIQXKBNA-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-chloro-4-methyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)acetate
• IUPAC Traditional name: methyl 2-(6-chloro-4-methyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}chromen-3-yl)acetate

Database IDs

• PubChem SID: 164253686
• PubChem CID: 1751866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.529288
• LogD (pH = 7.4): 4.529288
• Log P: 4.529288
• Molar Refractivity: 107.4224 cm^3
• Polarizability: 41.349953 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds