methyl 2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoate

• ChemBase ID: 187217
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)OC)C)C)Cc1ccccc1
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C22H22O5/c1-13-17-10-11-19(26-15(3)21(23)25-4)14(2)20(17)27-22(24)18(13)12-16-8-6-5-7-9-16/h5-11,15H,12H2,1-4H3
• InChIKey: LZEABGIBVNDQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoate
• IUPAC Traditional name: methyl 2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanoate

Database IDs

• PubChem SID: 164243127
• PubChem CID: 2901407

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.605069
• LogD (pH = 7.4): 4.605069
• Log P: 4.605069
• Molar Refractivity: 101.7357 cm^3
• Polarizability: 39.546444 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds