2,2-dimethylpropane-1,3-diol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one

Systemtic Name: 2,2-dimethylpropane-1,3-diol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one Openeye Name: 2,2-dimethylpropane-1,3-diol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one CAS Name: 2,2-dimethylpropane-1,3-diol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; 2-oxepanone IUPAC Name: 2,2-dimethylpropane-1,3-diol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one Traditional Name: 2,2-dimethylpropane-1,3-diol; 1-isocyanato-4-(4-isocyanatobenzyl)benzene; oxepan-2-one Formula: C26H32N2O6 MolecularWeight: 468.54208

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CO)CO.C1CCC(=O)OCC1.C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O

Isomeric SMILES

CC(C)(CO)CO.C1CCC(=O)OCC1.C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O

InChI

InChI=1S/C15H10N2O2.C6H10O2.C5H12O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;1-5(2,3-6)4-7/h1-8H,9H2;1-5H2;6-7H,3-4H2,1-2H3