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

• ChemBase ID: 184047
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: o1c2cc(OC(C(=O)OCC)C)ccc2ccc1=O
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C14H14O5/c1-3-17-14(16)9(2)18-11-6-4-10-5-7-13(15)19-12(10)8-11/h4-9H,3H2,1-2H3
• InChIKey: LEUVOHLLJOUMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239957
• PubChem CID: 3734387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.175138
• LogD (pH = 7.4): 2.175138
• Log P: 2.175138
• Molar Refractivity: 68.108 cm^3
• Polarizability: 26.384918 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