(2Z)-6-ethoxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 209609
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C21H18O4/c1-3-23-16-8-9-17-19(12-16)25-20(21(17)22)11-15-10-14-6-4-5-7-18(14)24-13(15)2/h4-13H,3H2,1-2H3/b20-11-
• InChIKey: ZVDISHRNPYMDSO-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-ethoxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-ethoxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164265519
• PubChem CID: 6216757

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6686976
• LogD (pH = 7.4): 3.6686976
• Log P: 3.6686976
• Molar Refractivity: 97.2541 cm^3
• Polarizability: 36.703575 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds