7-[2,6-bis(oxidanyl)-6-oxidanylidene-1-(4-phenethylphenyl)hexyl]sulfanyl-2-methoxy-quinoline-3-carboxylic acid

Systemtic Name: 7-[2,6-bis(oxidanyl)-6-oxidanylidene-1-(4-phenethylphenyl)hexyl]sulfanyl-2-methoxy-quinoline-3-carboxylic acid Openeye Name: 7-[2,6-dihydroxy-6-oxo-1-(4-phenethylphenyl)hexyl]sulfanyl-2-methoxy-quinoline-3-carboxylic acid CAS Name: 7-[[2,6-dihydroxy-6-oxo-1-(4-phenethylphenyl)hexyl]thio]-2-methoxy-3-quinolinecarboxylic acid IUPAC Name: 7-[2,6-dihydroxy-6-oxo-1-(4-phenethylphenyl)hexyl]sulfanyl-2-methoxyquinoline-3-carboxylic acid Traditional Name: 7-[[2,6-dihydroxy-6-keto-1-(4-phenethylphenyl)hexyl]thio]-2-methoxy-quinoline-3-carboxylic acid Formula: C31H31NO6S MolecularWeight: 545.64594

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C=CC(=CC2=N1)SC(C3=CC=C(C=C3)CCC4=CC=CC=C4)C(CCCC(=O)O)O)C(=O)O

Isomeric SMILES

COC1=C(C=C2C=CC(=CC2=N1)SC(C3=CC=C(C=C3)CCC4=CC=CC=C4)C(CCCC(=O)O)O)C(=O)O

InChI

InChI=1S/C31H31NO6S/c1-38-30-25(31(36)37)18-23-16-17-24(19-26(23)32-30)39-29(27(33)8-5-9-28(34)35)22-14-12-21(13-15-22)11-10-20-6-3-2-4-7-20/h2-4,6-7,12-19,27,29,33H,5,8-11H2,1H3,(H,34,35)(H,36,37)