propan-2-yl 2-{[(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 199890
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OCC(=O)OC(C)C)cc2
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O)C
• InChI: InChI=1S/C20H18O5/c1-13(2)24-19(21)12-23-15-8-9-16-17(11-15)25-18(20(16)22)10-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/b18-10-
• InChIKey: MDSDXUISUNIKFL-ZDLGFXPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: isopropyl 2-{[(2Z)-3-oxo-2-(phenylmethylidene)-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164255800
• PubChem CID: 1756550

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4418633
• LogD (pH = 7.4): 3.4418633
• Log P: 3.4418633
• Molar Refractivity: 93.5306 cm^3
• Polarizability: 35.92146 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