4-[(E)-3-[4-[[(E)-3-(4-carboxyphenyl)-2-cyano-prop-2-enoyl]amino]butylamino]-2-cyano-3-oxidanylidene-prop-1-enyl]benzoic acid

Systemtic Name: 4-[(E)-3-[4-[[(E)-3-(4-carboxyphenyl)-2-cyano-prop-2-enoyl]amino]butylamino]-2-cyano-3-oxidanylidene-prop-1-enyl]benzoic acid Openeye Name: 4-[(E)-3-[4-[[(E)-3-(4-carboxyphenyl)-2-cyano-prop-2-enoyl]amino]butylamino]-2-cyano-3-oxo-prop-1-enyl]benzoic acid CAS Name: 4-[(E)-3-[4-[[(E)-3-(4-carboxyphenyl)-2-cyano-1-oxoprop-2-enyl]amino]butylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid IUPAC Name: 4-[(E)-3-[4-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]butylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid Traditional Name: 4-[(E)-3-[4-[[(E)-3-(4-carboxyphenyl)-2-cyano-acryloyl]amino]butylamino]-2-cyano-3-keto-prop-1-enyl]benzoic acid Formula: C26H22N4O6 MolecularWeight: 486.47608

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C=C(C#N)C(=O)NCCCCNC(=O)C(=CC2=CC=C(C=C2)C(=O)O)C#N)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1/C=C(/C(=O)NCCCCNC(=O)/C(=C/C2=CC=C(C=C2)C(=O)O)/C#N)\C#N)C(=O)O

InChI

InChI=1S/C26H22N4O6/c27-15-21(13-17-3-7-19(8-4-17)25(33)34)23(31)29-11-1-2-12-30-24(32)22(16-28)14-18-5-9-20(10-6-18)26(35)36/h3-10,13-14H,1-2,11-12H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/b21-13+,22-14+