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

• ChemBase ID: 189553
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCCC)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: CCCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)OC
• InChI: InChI=1S/C21H20O7/c1-3-10-25-20(22)13-26-16-8-9-17-18(11-16)27-12-19(21(17)23)28-15-6-4-14(24-2)5-7-15/h4-9,11-12H,3,10,13H2,1-2H3
• InChIKey: AOLHTWUIEKLOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245463
• PubChem CID: 1562197

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4143739
• LogD (pH = 7.4): 3.4143739
• Log P: 3.4143739
• Molar Refractivity: 100.5681 cm^3
• Polarizability: 39.081154 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds