[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxylate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxylate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 3-benzyl-4-oxo-phthalazine-1-carboxylate CAS Name: 4-oxo-3-(phenylmethyl)-1-phthalazinecarboxylic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate Traditional Name: 3-benzyl-4-keto-phthalazine-1-carboxylic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C27H25N3O4 MolecularWeight: 455.5051

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4

InChI

InChI=1S/C27H25N3O4/c1-4-14-29-18(2)15-23(19(29)3)24(31)17-34-27(33)25-21-12-8-9-13-22(21)26(32)30(28-25)16-20-10-6-5-7-11-20/h4-13,15H,1,14,16-17H2,2-3H3