4-[2-[[(E)-3-(4-oct-2-ynoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid

Systemtic Name: 4-[2-[[(E)-3-(4-oct-2-ynoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid Openeye Name: 4-[2-[[(E)-3-(4-oct-2-ynoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid CAS Name: 4-[[2-[[(E)-3-(4-oct-2-ynoxyphenyl)-1-oxoprop-2-enyl]amino]phenyl]thio]butanoic acid IUPAC Name: 4-[2-[[(E)-3-(4-oct-2-ynoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid Traditional Name: 4-[[2-[[(E)-3-(4-oct-2-ynoxyphenyl)acryloyl]amino]phenyl]thio]butyric acid Formula: C27H31NO4S MolecularWeight: 465.60434

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC#CCOC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2SCCCC(=O)O

Isomeric SMILES

CCCCCC#CCOC1=CC=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2SCCCC(=O)O

InChI

InChI=1S/C27H31NO4S/c1-2-3-4-5-6-9-20-32-23-17-14-22(15-18-23)16-19-26(29)28-24-11-7-8-12-25(24)33-21-10-13-27(30)31/h7-8,11-12,14-19H,2-5,10,13,20-21H2,1H3,(H,28,29)(H,30,31)/b19-16+