5-[(butanoylamino)methyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[(butanoylamino)methyl]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[(butanoylamino)methyl]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[(1-oxobutylamino)methyl]benzoic acid IUPAC Name: 5-[(butanoylamino)methyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-(butyramidomethyl)-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C25H21NO6 MolecularWeight: 431.43734

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NCC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

Isomeric SMILES

CCCC(=O)NCC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C25H21NO6/c1-2-3-23(29)26-13-14-4-7-17(20(10-14)25(30)31)24-18-8-5-15(27)11-21(18)32-22-12-16(28)6-9-19(22)24/h4-12,27H,2-3,13H2,1H3,(H,26,29)(H,30,31)