dimethyl 2-[(E)-3-[1-(phenylmethyl)imidazol-4-yl]prop-2-enyl]-2-prop-2-ynyl-propanedioate

Systemtic Name: dimethyl 2-[(E)-3-[1-(phenylmethyl)imidazol-4-yl]prop-2-enyl]-2-prop-2-ynyl-propanedioate Openeye Name: dimethyl 2-[(E)-3-(1-benzylimidazol-4-yl)allyl]-2-prop-2-ynyl-propanedioate CAS Name: 2-[(E)-3-[1-(phenylmethyl)-4-imidazolyl]prop-2-enyl]-2-prop-2-ynylpropanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl]-2-prop-2-ynylpropanedioate Traditional Name: 2-[(E)-3-(1-benzylimidazol-4-yl)allyl]-2-propargyl-malonic acid dimethyl ester Formula: C21H22N2O4 MolecularWeight: 366.41038

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC=CC1=CN(C=N1)CC2=CC=CC=C2)(CC#C)C(=O)OC

Isomeric SMILES

COC(=O)C(C/C=C/C1=CN(C=N1)CC2=CC=CC=C2)(CC#C)C(=O)OC

InChI

InChI=1S/C21H22N2O4/c1-4-12-21(19(24)26-2,20(25)27-3)13-8-11-18-15-23(16-22-18)14-17-9-6-5-7-10-17/h1,5-11,15-16H,12-14H2,2-3H3/b11-8+