6-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydro-2H-1,5-benzoxazocin-3-ol hydrate

Systemtic Name: 6-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydro-2H-1,5-benzoxazocin-3-ol hydrate Openeye Name: 6-[(E)-2-(4-nitrophenyl)vinyl]-3,4-dihydro-2H-1,5-benzoxazocin-3-ol hydrate CAS Name: 6-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydro-2H-1,5-benzoxazocin-3-ol hydrate IUPAC Name: 6-[(E)-2-(4-nitrophenyl)ethenyl]-3,4-dihydro-2H-1,5-benzoxazocin-3-ol hydrate Traditional Name: 6-[(E)-2-(4-nitrophenyl)vinyl]-3,4-dihydro-2H-1,5-benzoxazocin-3-ol hydrate Formula: C36H34N4O9 MolecularWeight: 666.67656

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Descriptors Computed from Structure

Canonical SMILES:

C1C(COC2=CC=CC=C2C(=N1)C=CC3=CC=C(C=C3)[N+](=O)[O-])O.C1C(COC2=CC=CC=C2C(=N1)C=CC3=CC=C(C=C3)[N+](=O)[O-])O.O

Isomeric SMILES

C1N=C(C2=CC=CC=C2OCC1O)/C=C/C3=CC=C(C=C3)[N+](=O)[O-].C1N=C(C2=CC=CC=C2OCC1O)/C=C/C3=CC=C(C=C3)[N+](=O)[O-].O

InChI

InChI=1S/2C18H16N2O4.H2O/c2*21-15-11-19-17(16-3-1-2-4-18(16)24-12-15)10-7-13-5-8-14(9-6-13)20(22)23;/h2*1-10,15,21H,11-12H2;1H2/b2*10-7+,19-17?;