3-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]-3-oxidanylidene-propanoic acid

Systemtic Name: 3-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]-3-oxidanylidene-propanoic acid Openeye Name: 3-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]-3-oxo-propanoic acid CAS Name: 3-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]-3-oxopropanoic acid IUPAC Name: 3-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]-3-oxopropanoic acid Traditional Name: 3-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]-3-keto-propionic acid Formula: C28H34ClNO3 MolecularWeight: 468.02746

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C#CCCCCCCCCCCCNC2=CC=C(C=C2)C(=O)CC(=O)O)Cl

Isomeric SMILES

C1=CC(=CC=C1C#CCCCCCCCCCCCNC2=CC=C(C=C2)C(=O)CC(=O)O)Cl

InChI

InChI=1S/C28H34ClNO3/c29-25-17-13-23(14-18-25)12-10-8-6-4-2-1-3-5-7-9-11-21-30-26-19-15-24(16-20-26)27(31)22-28(32)33/h13-20,30H,1-9,11,21-22H2,(H,32,33)