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

• ChemBase ID: 189965
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OC)C)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H18O7/c1-12(20(22)24-3)26-15-8-9-16-17(10-15)25-11-18(19(16)21)27-14-6-4-13(23-2)5-7-14/h4-12H,1-3H3
• InChIKey: DKXCAQNPPFKAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245875
• PubChem CID: 2788908

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1038077
• LogD (pH = 7.4): 3.1038077
• Log P: 3.1038077
• Molar Refractivity: 95.7894 cm^3
• Polarizability: 37.247723 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds