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

• ChemBase ID: 194824
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC(C)C)cc2)c1ccccc1
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1)C
• InChI: InChI=1S/C20H18O5/c1-13(2)25-19(21)12-23-15-8-9-16-18(10-15)24-11-17(20(16)22)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
• InChIKey: BMDCRLVSUJXTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250734
• PubChem CID: 906956

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5771575
• LogD (pH = 7.4): 3.5771575
• Log P: 3.5771575
• Molar Refractivity: 92.2245 cm^3
• Polarizability: 35.918793 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