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

• ChemBase ID: 224005
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)OC)cc2)C)c1ccccc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)c(c2C)c1ccccc1
• InChI: InChI=1S/C19H16O5/c1-12-15-9-8-14(23-11-17(20)22-2)10-16(15)24-19(21)18(12)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: ADDQEDMVPZKJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279915
• PubChem CID: 7198333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2170482
• LogD (pH = 7.4): 3.2170482
• Log P: 3.2170482
• Molar Refractivity: 87.5996 cm^3
• Polarizability: 34.16612 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