3-(8-chloranyl-5-oxidanyl-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-yl)propyl-dimethyl-azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 3-(8-chloranyl-5-oxidanyl-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-yl)propyl-dimethyl-azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 3-(8-chloro-5-hydroxy-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-yl)propyl-dimethyl-ammonium; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 3-(8-chloro-5-hydroxy-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-yl)propyl-dimethylammonium; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 3-(8-chloro-5-hydroxy-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-yl)propyl-dimethylazanium; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 3-(8-chloro-5-hydroxy-4-phenyl-3,4-dihydro-2H-1-benzoxepin-5-yl)propyl-dimethyl-ammonium; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C25H30ClNO6 MolecularWeight: 475.9618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCC1(C(CCOC2=C1C=CC(=C2)Cl)C3=CC=CC=C3)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C[NH+](C)CCCC1(C(CCOC2=C1C=CC(=C2)Cl)C3=CC=CC=C3)O.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C21H26ClNO2.C4H4O4/c1-23(2)13-6-12-21(24)18(16-7-4-3-5-8-16)11-14-25-20-15-17(22)9-10-19(20)21;5-3(6)1-2-4(7)8/h3-5,7-10,15,18,24H,6,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-