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

• ChemBase ID: 185290
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)OC)C)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C14H14O5/c1-8-6-13(15)19-12-7-10(4-5-11(8)12)18-9(2)14(16)17-3/h4-7,9H,1-3H3
• InChIKey: NPTOZJLCWXEGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241200
• PubChem CID: 3782756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1177247
• LogD (pH = 7.4): 2.1177247
• Log P: 2.1177247
• Molar Refractivity: 67.6414 cm^3
• Polarizability: 26.384119 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds