2-[2-chloranyl-5-[[(2-methylquinolin-8-yl)-nitroso-amino]methyl]-6-oxidanyl-3-oxidanylidene-xanthen-9-yl]benzoic acid

Systemtic Name: 2-[2-chloranyl-5-[[(2-methylquinolin-8-yl)-nitroso-amino]methyl]-6-oxidanyl-3-oxidanylidene-xanthen-9-yl]benzoic acid Openeye Name: 2-[2-chloro-6-hydroxy-5-[[(2-methyl-8-quinolyl)-nitroso-amino]methyl]-3-oxo-xanthen-9-yl]benzoic acid CAS Name: 2-[2-chloro-6-hydroxy-5-[[(2-methyl-8-quinolinyl)-nitrosoamino]methyl]-3-oxo-9-xanthenyl]benzoic acid IUPAC Name: 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid Traditional Name: 2-[2-chloro-6-hydroxy-3-keto-5-[[(2-methyl-8-quinolyl)-nitroso-amino]methyl]xanthen-9-yl]benzoic acid Formula: C31H20ClN3O6 MolecularWeight: 565.96

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C=CC=C2N(CC3=C(C=CC4=C3OC5=CC(=O)C(=CC5=C4C6=CC=CC=C6C(=O)O)Cl)O)N=O)C=C1

Isomeric SMILES

CC1=NC2=C(C=CC=C2N(CC3=C(C=CC4=C3OC5=CC(=O)C(=CC5=C4C6=CC=CC=C6C(=O)O)Cl)O)N=O)C=C1

InChI

InChI=1S/C31H20ClN3O6/c1-16-9-10-17-5-4-8-24(29(17)33-16)35(34-40)15-22-25(36)12-11-20-28(18-6-2-3-7-19(18)31(38)39)21-13-23(32)26(37)14-27(21)41-30(20)22/h2-14,36H,15H2,1H3,(H,38,39)