4-[3-oxidanyl-3-oxidanylidene-1-[6-(8-phenyloctyl)cyclohexa-1,3-dien-1-yl]propyl]sulfanylpyrimidine-2-carboxylic acid

Systemtic Name: 4-[3-oxidanyl-3-oxidanylidene-1-[6-(8-phenyloctyl)cyclohexa-1,3-dien-1-yl]propyl]sulfanylpyrimidine-2-carboxylic acid Openeye Name: 4-[3-hydroxy-3-oxo-1-[6-(8-phenyloctyl)cyclohexa-1,3-dien-1-yl]propyl]sulfanylpyrimidine-2-carboxylic acid CAS Name: 4-[[3-hydroxy-3-oxo-1-[6-(8-phenyloctyl)-1-cyclohexa-1,3-dienyl]propyl]thio]-2-pyrimidinecarboxylic acid IUPAC Name: 4-[3-hydroxy-3-oxo-1-[6-(8-phenyloctyl)cyclohexa-1,3-dien-1-yl]propyl]sulfanylpyrimidine-2-carboxylic acid Traditional Name: 4-[[3-hydroxy-3-keto-1-[6-(8-phenyloctyl)cyclohexa-1,3-dien-1-yl]propyl]thio]pyrimidine-2-carboxylic acid Formula: C28H34N2O4S MolecularWeight: 494.64556

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Descriptors Computed from Structure

Canonical SMILES:

C1C=CC=C(C1CCCCCCCCC2=CC=CC=C2)C(CC(=O)O)SC3=NC(=NC=C3)C(=O)O

Isomeric SMILES

C1C=CC=C(C1CCCCCCCCC2=CC=CC=C2)C(CC(=O)O)SC3=NC(=NC=C3)C(=O)O

InChI

InChI=1S/C28H34N2O4S/c31-26(32)20-24(35-25-18-19-29-27(30-25)28(33)34)23-17-11-10-16-22(23)15-9-4-2-1-3-6-12-21-13-7-5-8-14-21/h5,7-8,10-11,13-14,17-19,22,24H,1-4,6,9,12,15-16,20H2,(H,31,32)(H,33,34)