(2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate

• ChemBase ID: 198948
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: c12c(O/C(=C\C=C\c3ccccc3)/C1=O)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: O=C(N(C)C)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)/C2=O
• InChI: InChI=1S/C20H17NO4/c1-21(2)20(23)24-15-11-12-16-18(13-15)25-17(19(16)22)10-6-9-14-7-4-3-5-8-14/h3-13H,1-2H3/b9-6+,17-10-
• InChIKey: UYWHGJDLDFERRT-XEWCJNAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
• IUPAC Traditional name: (2Z)-3-oxo-2-[(2E)-3-phenylprop-2-en-1-ylidene]-1-benzofuran-6-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164254858
• PubChem CID: 1803325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4505575
• LogD (pH = 7.4): 3.4505575
• Log P: 3.4505575
• Molar Refractivity: 96.9674 cm^3
• Polarizability: 36.116615 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds