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

• ChemBase ID: 197976
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC/C=C/c1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC/C=C/c1ccccc1
• InChI: InChI=1S/C22H20O5/c1-15-18-11-10-17(26-12-6-9-16-7-4-3-5-8-16)13-20(18)27-22(24)19(15)14-21(23)25-2/h3-11,13H,12,14H2,1-2H3/b9-6+
• InChIKey: IYBJSMQXAHZBBU-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253886
• PubChem CID: 1752115

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.9252431
• LogD (pH = 7.4): 3.9252431
• Log P: 3.9252431
• Molar Refractivity: 102.6176 cm^3
• Polarizability: 39.45332 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds