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

• ChemBase ID: 223349
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)OC)cc2)c1ccccc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C18H14O5/c1-21-17(19)11-22-14-8-7-13-9-15(12-5-3-2-4-6-12)18(20)23-16(13)10-14/h2-10H,11H2,1H3
• InChIKey: FMLYLZUZFSIAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279259
• PubChem CID: 1383175

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9176536
• LogD (pH = 7.4): 2.9176536
• Log P: 2.9176536
• Molar Refractivity: 83.3176 cm^3
• Polarizability: 32.328827 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