[4-[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)-3-oxidanylidene-propanoyl]-1-(phenylmethyl)pyrrol-3-yl] thiocyanate

Systemtic Name: [4-[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)-3-oxidanylidene-propanoyl]-1-(phenylmethyl)pyrrol-3-yl] thiocyanate Openeye Name: [1-benzyl-4-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)-3-oxo-propanoyl]pyrrol-3-yl] thiocyanate CAS Name: thiocyanic acid [4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-dioxopropyl]-1-(phenylmethyl)-3-pyrrolyl] ester IUPAC Name: [1-benzyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopropanoyl]pyrrol-3-yl] thiocyanate Traditional Name: thiocyanic acid [1-benzyl-4-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)-3-keto-propanoyl]pyrrol-3-yl] ester Formula: C29H32N2O3S MolecularWeight: 488.64098

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CC(=O)C2=CN(C=C2SC#N)CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CC(=O)C2=CN(C=C2SC#N)CC3=CC=CC=C3

InChI

InChI=1S/C29H32N2O3S/c1-28(2,3)22-12-20(13-23(27(22)34)29(4,5)6)24(32)14-25(33)21-16-31(17-26(21)35-18-30)15-19-10-8-7-9-11-19/h7-13,16-17,34H,14-15H2,1-6H3