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

• ChemBase ID: 184902
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)OC)cc2)c1ccccc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C18H14O5/c1-21-18(20)11-22-13-7-8-14-15(12-5-3-2-4-6-12)10-17(19)23-16(14)9-13/h2-10H,11H2,1H3
• InChIKey: MCRSJQPPZBIZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240812
• PubChem CID: 679757

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6827643
• LogD (pH = 7.4): 2.6827643
• Log P: 2.6827643
• Molar Refractivity: 92.4182 cm^3
• Polarizability: 32.256557 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