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

• ChemBase ID: 189683
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OC)C)cc2)Oc1cc(ccc1)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C)C
• InChI: InChI=1S/C20H18O6/c1-12-5-4-6-14(9-12)26-18-11-24-17-10-15(7-8-16(17)19(18)21)25-13(2)20(22)23-3/h4-11,13H,1-3H3
• InChIKey: BTHRVMFXONRUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245593
• PubChem CID: 2788750

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7749004
• LogD (pH = 7.4): 3.7749004
• Log P: 3.7749004
• Molar Refractivity: 94.3674 cm^3
• Polarizability: 36.469162 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds