butane-1,4-diol; 1-isocyanato-4-(4-isocyanato-3-methyl-phenyl)-2-methyl-benzene; oxepan-2-one

Systemtic Name: butane-1,4-diol; 1-isocyanato-4-(4-isocyanato-3-methyl-phenyl)-2-methyl-benzene; oxepan-2-one Openeye Name: butane-1,4-diol; 1-isocyanato-4-(4-isocyanato-3-methyl-phenyl)-2-methyl-benzene; oxepan-2-one CAS Name: butane-1,4-diol; 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene; 2-oxepanone IUPAC Name: butane-1,4-diol; 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene; oxepan-2-one Traditional Name: butane-1,4-diol; 1-isocyanato-4-(4-isocyanato-3-methyl-phenyl)-2-methyl-benzene; oxepan-2-one Formula: C26H32N2O6 MolecularWeight: 468.54208

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)C)N=C=O.C1CCC(=O)OCC1.C(CCO)CO

Isomeric SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)C)N=C=O.C1CCC(=O)OCC1.C(CCO)CO

InChI

InChI=1S/C16H12N2O2.C6H10O2.C4H10O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14;7-6-4-2-1-3-5-8-6;5-3-1-2-4-6/h3-8H,1-2H3;1-5H2;5-6H,1-4H2