2-[7-(4-carboxyphenyl)-2-chloranyl-3-oxidanyl-6-oxidanylidene-4-[[2,2,2-tris(fluoranyl)ethanoylamino]methyl]xanthen-9-yl]-3,4,5,6-tetrakis(chloranyl)benzoic acid

Systemtic Name: 2-[7-(4-carboxyphenyl)-2-chloranyl-3-oxidanyl-6-oxidanylidene-4-[[2,2,2-tris(fluoranyl)ethanoylamino]methyl]xanthen-9-yl]-3,4,5,6-tetrakis(chloranyl)benzoic acid Openeye Name: 2-[7-(4-carboxyphenyl)-2-chloro-3-hydroxy-6-oxo-4-[[(2,2,2-trifluoroacetyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrachloro-benzoic acid CAS Name: 2-[7-(4-carboxyphenyl)-2-chloro-3-hydroxy-6-oxo-4-[[(2,2,2-trifluoro-1-oxoethyl)amino]methyl]-9-xanthenyl]-3,4,5,6-tetrachlorobenzoic acid IUPAC Name: 2-[7-(4-carboxyphenyl)-2-chloro-3-hydroxy-6-oxo-4-[[(2,2,2-trifluoroacetyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrachlorobenzoic acid Traditional Name: 2-[7-(4-carboxyphenyl)-2-chloro-3-hydroxy-6-keto-4-[[(2,2,2-trifluoroacetyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrachloro-benzoic acid Formula: C30H13Cl5F3NO8 MolecularWeight: 749.68633

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=CC3=C(C4=CC(=C(C(=C4OC3=CC2=O)CNC(=O)C(F)(F)F)O)Cl)C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1C2=CC3=C(C4=CC(=C(C(=C4OC3=CC2=O)CNC(=O)C(F)(F)F)O)Cl)C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O)C(=O)O

InChI

InChI=1S/C30H13Cl5F3NO8/c31-15-6-13-18(19-20(28(44)45)22(33)24(35)23(34)21(19)32)12-5-11(9-1-3-10(4-2-9)27(42)43)16(40)7-17(12)47-26(13)14(25(15)41)8-39-29(46)30(36,37)38/h1-7,41H,8H2,(H,39,46)(H,42,43)(H,44,45)