3-[3-(1H-benzimidazol-2-yl)-6-ethyl-4-oxidanyl-7-oxidanylidene-5,6,8,8a-tetrahydrochromen-2-yl]propanoic acid

Systemtic Name: 3-[3-(1H-benzimidazol-2-yl)-6-ethyl-4-oxidanyl-7-oxidanylidene-5,6,8,8a-tetrahydrochromen-2-yl]propanoic acid Openeye Name: 3-[3-(1H-benzimidazol-2-yl)-6-ethyl-4-hydroxy-7-oxo-5,6,8,8a-tetrahydrochromen-2-yl]propanoic acid CAS Name: 3-[3-(1H-benzimidazol-2-yl)-6-ethyl-4-hydroxy-7-oxo-5,6,8,8a-tetrahydro-1-benzopyran-2-yl]propanoic acid IUPAC Name: 3-[3-(1H-benzimidazol-2-yl)-6-ethyl-4-hydroxy-7-oxo-5,6,8,8a-tetrahydrochromen-2-yl]propanoic acid Traditional Name: 3-[3-(1H-benzimidazol-2-yl)-6-ethyl-4-hydroxy-7-keto-5,6,8,8a-tetrahydrochromen-2-yl]propionic acid Formula: C21H22N2O5 MolecularWeight: 382.40978

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CC2=C(C(=C(OC2CC1=O)CCC(=O)O)C3=NC4=CC=CC=C4N3)O

Isomeric SMILES

CCC1CC2=C(C(=C(OC2CC1=O)CCC(=O)O)C3=NC4=CC=CC=C4N3)O

InChI

InChI=1S/C21H22N2O5/c1-2-11-9-12-17(10-15(11)24)28-16(7-8-18(25)26)19(20(12)27)21-22-13-5-3-4-6-14(13)23-21/h3-6,11,17,27H,2,7-10H2,1H3,(H,22,23)(H,25,26)