(E)-7-[(2S,3S)-3-[[(4-methoxyphenyl)-methyl-amino]-phenyl-amino]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid

Systemtic Name: (E)-7-[(2S,3S)-3-[[(4-methoxyphenyl)-methyl-amino]-phenyl-amino]-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid Openeye Name: (E)-7-[(2S,3S)-3-(N-(4-methoxy-N-methyl-anilino)anilino)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid CAS Name: (E)-7-[(2S,3S)-3-(N-(4-methoxy-N-methylanilino)anilino)-2-bicyclo[2.2.2]oct-5-enyl]-5-heptenoic acid IUPAC Name: (E)-7-[(2S,3S)-3-(N-(4-methoxy-N-methylanilino)anilino)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid Traditional Name: (E)-7-[(2S,3S)-3-(N-(4-methoxy-N-methyl-anilino)anilino)-2-bicyclo[2.2.2]oct-5-enyl]hept-5-enoic acid Formula: C29H36N2O3 MolecularWeight: 460.60774

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=C(C=C1)OC)N(C2C3CCC(C2CC=CCCCC(=O)O)C=C3)C4=CC=CC=C4

Isomeric SMILES

CN(C1=CC=C(C=C1)OC)N([C@@H]2[C@H](C3CCC2C=C3)C/C=C/CCCC(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C29H36N2O3/c1-30(24-18-20-26(34-2)21-19-24)31(25-10-6-5-7-11-25)29-23-16-14-22(15-17-23)27(29)12-8-3-4-9-13-28(32)33/h3,5-8,10-11,14,16,18-23,27,29H,4,9,12-13,15,17H2,1-2H3,(H,32,33)/b8-3+/t22?,23?,27-,29-/m0/s1