4-methyl-2-oxo-2H-chromen-7-yl 2-(3,4-dimethylphenoxy)acetate

• ChemBase ID: 189519
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)COc1cc(c(cc1)C)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H18O5/c1-12-4-5-15(8-13(12)2)23-11-20(22)24-16-6-7-17-14(3)9-19(21)25-18(17)10-16/h4-10H,11H2,1-3H3
• InChIKey: DFHAISFUFFHKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 2-(3,4-dimethylphenoxy)acetate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 2-(3,4-dimethylphenoxy)acetate

Database IDs

• PubChem SID: 164245429
• PubChem CID: 723835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2337613
• LogD (pH = 7.4): 4.2337613
• Log P: 4.2337613
• Molar Refractivity: 93.0075 cm^3
• Polarizability: 35.769024 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds