propan-2-yl 2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 186755
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C21H20O5/c1-13(2)25-20(23)12-24-18-10-9-16-17(15-7-5-4-6-8-15)11-19(22)26-21(16)14(18)3/h4-11,13H,12H2,1-3H3
• InChIKey: OBYGQONYNMPBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: isopropyl 2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164242665
• PubChem CID: 4299377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9695687
• LogD (pH = 7.4): 3.9695687
• Log P: 3.9695687
• Molar Refractivity: 106.6268 cm^3
• Polarizability: 37.698753 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds