(E)-but-2-enedioic acid; 5-chloranyl-3-(1-imidazol-1-yl-2-methyl-propyl)-1,2-benzoxazole

Systemtic Name: (E)-but-2-enedioic acid; 5-chloranyl-3-(1-imidazol-1-yl-2-methyl-propyl)-1,2-benzoxazole Openeye Name: 5-chloro-3-(1-imidazol-1-yl-2-methyl-propyl)-1,2-benzoxazole; fumaric acid CAS Name: (E)-2-butenedioic acid; 5-chloro-3-[1-(1-imidazolyl)-2-methylpropyl]-1,2-benzoxazole IUPAC Name: (E)-but-2-enedioic acid; 5-chloro-3-(1-imidazol-1-yl-2-methylpropyl)-1,2-benzoxazole Traditional Name: 5-chloro-3-(1-imidazol-1-yl-2-methyl-propyl)indoxazene; fumaric acid Formula: C18H18ClN3O5 MolecularWeight: 391.80562

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C1=NOC2=C1C=C(C=C2)Cl)N3C=CN=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)C(C1=NOC2=C1C=C(C=C2)Cl)N3C=CN=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C14H14ClN3O.C4H4O4/c1-9(2)14(18-6-5-16-8-18)13-11-7-10(15)3-4-12(11)19-17-13;5-3(6)1-2-4(7)8/h3-9,14H,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+