2,3-bis(oxidanyl)butanedioic acid; ethyl 4-(azepan-1-ylmethyl)-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxylate

Systemtic Name: 2,3-bis(oxidanyl)butanedioic acid; ethyl 4-(azepan-1-ylmethyl)-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxylate Openeye Name: 2,3-dihydroxybutanedioic acid; ethyl 4-(azepan-1-ylmethyl)-5-hydroxy-2-phenyl-benzofuran-3-carboxylate CAS Name: 4-(1-azepanylmethyl)-5-hydroxy-2-phenyl-3-benzofurancarboxylic acid ethyl ester; 2,3-dihydroxybutanedioic acid IUPAC Name: 2,3-dihydroxybutanedioic acid; ethyl 4-(azepan-1-ylmethyl)-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate Traditional Name: 4-(azepan-1-ylmethyl)-5-hydroxy-2-phenyl-benzofuran-3-carboxylic acid ethyl ester; tartaric acid Formula: C28H33NO10 MolecularWeight: 543.56232

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN3CCCCCC3)C4=CC=CC=C4.C(C(C(=O)O)O)(C(=O)O)O

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN3CCCCCC3)C4=CC=CC=C4.C(C(C(=O)O)O)(C(=O)O)O

InChI

InChI=1S/C24H27NO4.C4H6O6/c1-2-28-24(27)22-21-18(16-25-14-8-3-4-9-15-25)19(26)12-13-20(21)29-23(22)17-10-6-5-7-11-17;5-1(3(7)8)2(6)4(9)10/h5-7,10-13,26H,2-4,8-9,14-16H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)