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

• ChemBase ID: 196281
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)OC)C)cc2)c1ccccc1
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C)C
• InChI: InChI=1S/C20H18O5/c1-12-18(14-7-5-4-6-8-14)19(21)16-10-9-15(11-17(16)25-12)24-13(2)20(22)23-3/h4-11,13H,1-3H3
• InChIKey: PLESYOVWQOWKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl)oxy]propanoate
• IUPAC Traditional name: methyl 2-[(2-methyl-4-oxo-3-phenylchromen-7-yl)oxy]propanoate

Database IDs

• PubChem SID: 164252191
• PubChem CID: 3353491

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5746114
• LogD (pH = 7.4): 3.5746114
• Log P: 3.5746114
• Molar Refractivity: 93.3701 cm^3
• Polarizability: 35.918175 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