methyl 2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetate

• ChemBase ID: 181806
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC)cc2)Oc1ccccc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C18H14O6/c1-21-17(19)11-22-13-7-8-14-15(9-13)23-10-16(18(14)20)24-12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: MXCJBVTXMZZCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: methyl 2-[(4-oxo-3-phenoxychromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164237716
• PubChem CID: 722779

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.692715
• LogD (pH = 7.4): 2.692715
• Log P: 2.692715
• Molar Refractivity: 84.8323 cm^3
• Polarizability: 32.87473 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds