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

• ChemBase ID: 183973
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OC)cc2)Oc1ccccc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C19H16O6/c1-12-19(25-13-6-4-3-5-7-13)18(21)15-9-8-14(10-16(15)24-12)23-11-17(20)22-2/h3-10H,11H2,1-2H3
• InChIKey: AKNHFZVXJDNNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239883
• PubChem CID: 722777

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8947875
• LogD (pH = 7.4): 2.8947875
• Log P: 2.8947875
• Molar Refractivity: 90.6514 cm^3
• Polarizability: 34.708828 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