ethyl 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]butanoate

• ChemBase ID: 184999
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)OCC)CC)cc2)c1ccccc1
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)CC
• InChI: InChI=1S/C21H20O5/c1-3-18(21(23)24-4-2)25-15-10-11-16-17(14-8-6-5-7-9-14)13-20(22)26-19(16)12-15/h5-13,18H,3-4H2,1-2H3
• InChIKey: OVIQADPZIJPFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240909
• PubChem CID: 3843640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.130859
• LogD (pH = 7.4): 4.130859
• Log P: 4.130859
• Molar Refractivity: 106.1847 cm^3
• Polarizability: 37.772953 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds