8-[[9-(2-carboxy-5-methoxycarbonyl-phenyl)-7-chloranyl-3-oxidanyl-6-oxidanylidene-xanthen-4-yl]methylamino]quinoline-2-carboxylic acid

Systemtic Name: 8-[[9-(2-carboxy-5-methoxycarbonyl-phenyl)-7-chloranyl-3-oxidanyl-6-oxidanylidene-xanthen-4-yl]methylamino]quinoline-2-carboxylic acid Openeye Name: 8-[[9-(2-carboxy-5-methoxycarbonyl-phenyl)-7-chloro-3-hydroxy-6-oxo-xanthen-4-yl]methylamino]quinoline-2-carboxylic acid CAS Name: 8-[[9-(2-carboxy-5-methoxycarbonylphenyl)-7-chloro-3-hydroxy-6-oxo-4-xanthenyl]methylamino]-2-quinolinecarboxylic acid IUPAC Name: 8-[[9-(2-carboxy-5-methoxycarbonylphenyl)-7-chloro-3-hydroxy-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylic acid Traditional Name: 8-[[9-(5-carbomethoxy-2-carboxy-phenyl)-7-chloro-3-hydroxy-6-keto-xanthen-4-yl]methylamino]quinaldic acid Formula: C33H21ClN2O9 MolecularWeight: 624.98084

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)C(=O)O)C2=C3C=C(C(=O)C=C3OC4=C2C=CC(=C4CNC5=CC=CC6=C5N=C(C=C6)C(=O)O)O)Cl

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)C(=O)O)C2=C3C=C(C(=O)C=C3OC4=C2C=CC(=C4CNC5=CC=CC6=C5N=C(C=C6)C(=O)O)O)Cl

InChI

InChI=1S/C33H21ClN2O9/c1-44-33(43)16-5-7-17(31(39)40)19(11-16)28-18-8-10-25(37)21(30(18)45-27-13-26(38)22(34)12-20(27)28)14-35-23-4-2-3-15-6-9-24(32(41)42)36-29(15)23/h2-13,35,37H,14H2,1H3,(H,39,40)(H,41,42)