[(2E)-4-(6-chloranylpurin-9-yl)-2-(fluoranylmethylidene)butyl] benzoate

Systemtic Name: [(2E)-4-(6-chloranylpurin-9-yl)-2-(fluoranylmethylidene)butyl] benzoate Openeye Name: [(2E)-4-(6-chloropurin-9-yl)-2-(fluoromethylene)butyl] benzoate CAS Name: benzoic acid [(2E)-4-(6-chloro-9-purinyl)-2-(fluoromethylidene)butyl] ester IUPAC Name: [(2E)-4-(6-chloropurin-9-yl)-2-(fluoromethylidene)butyl] benzoate Traditional Name: benzoic acid [(E)-2-[2-(6-chloropurin-9-yl)ethyl]-3-fluoro-allyl] ester Formula: C17H14ClFN4O2 MolecularWeight: 360.770063

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OCC(=CF)CCN2C=NC3=C2N=CN=C3Cl

Isomeric SMILES

C1=CC=C(C=C1)C(=O)OC/C(=C/F)/CCN2C=NC3=C2N=CN=C3Cl

InChI

InChI=1S/C17H14ClFN4O2/c18-15-14-16(21-10-20-15)23(11-22-14)7-6-12(8-19)9-25-17(24)13-4-2-1-3-5-13/h1-5,8,10-11H,6-7,9H2/b12-8+