butane-1,4-diol; 2-(2-hydroxyethyloxy)ethanol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one

Systemtic Name: butane-1,4-diol; 2-(2-hydroxyethyloxy)ethanol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one Openeye Name: butane-1,4-diol; 2-(2-hydroxyethoxy)ethanol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one CAS Name: butane-1,4-diol; 2-(2-hydroxyethoxy)ethanol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; 2-oxepanone IUPAC Name: butane-1,4-diol; 2-(2-hydroxyethoxy)ethanol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; oxepan-2-one Traditional Name: butane-1,4-diol; 2-(2-hydroxyethoxy)ethanol; 1-isocyanato-4-(4-isocyanatobenzyl)benzene; oxepan-2-one Formula: C29H40N2O9 MolecularWeight: 560.6359

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H10N2O2.C6H10O2.C4H10O3.C4H10O2/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;5-1-3-7-4-2-6;5-3-1-2-4-6/h1-8H,9H2;1-5H2;5-6H,1-4H2;5-6H,1-4H2