propan-2-yl 2-{[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 189562
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC(C)C)cc2)Oc1cc(ccc1)C
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C)C
• InChI: InChI=1S/C21H20O6/c1-13(2)26-20(22)12-24-15-7-8-17-18(10-15)25-11-19(21(17)23)27-16-6-4-5-14(3)9-16/h4-11,13H,12H2,1-3H3
• InChIKey: INZVIQAGTBLTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: isopropyl 2-{[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164245472
• PubChem CID: 1182842

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9795191
• LogD (pH = 7.4): 3.9795191
• Log P: 3.9795191
• Molar Refractivity: 99.0409 cm^3
• Polarizability: 38.305454 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds