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

• ChemBase ID: 189905
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)OC(C)C)C)cc2)c1ccccc1
• Canonical SMILES: CC(OC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)C
• InChI: InChI=1S/C21H20O5/c1-13(2)24-21(23)14(3)25-16-9-10-17-18(15-7-5-4-6-8-15)12-20(22)26-19(17)11-16/h4-14H,1-3H3
• InChIKey: NFJHAWMKRUQFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245815
• PubChem CID: 2791963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0249114
• LogD (pH = 7.4): 4.0249114
• Log P: 4.0249114
• Molar Refractivity: 106.0795 cm^3
• Polarizability: 37.772964 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