4-[[[2-[3-(3-pyridin-4-ylphenyl)prop-1-ynyl]pyridin-4-yl]carbonylamino]methyl]benzoic acid

Systemtic Name: 4-[[[2-[3-(3-pyridin-4-ylphenyl)prop-1-ynyl]pyridin-4-yl]carbonylamino]methyl]benzoic acid Openeye Name: 4-[[[2-[3-[3-(4-pyridyl)phenyl]prop-1-ynyl]pyridine-4-carbonyl]amino]methyl]benzoic acid CAS Name: 4-[[[oxo-[2-[3-(3-pyridin-4-ylphenyl)prop-1-ynyl]-4-pyridinyl]methyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[2-[3-(3-pyridin-4-ylphenyl)prop-1-ynyl]pyridine-4-carbonyl]amino]methyl]benzoic acid Traditional Name: 4-[[[2-[3-[3-(4-pyridyl)phenyl]prop-1-ynyl]isonicotinoyl]amino]methyl]benzoic acid Formula: C28H21N3O3 MolecularWeight: 447.48464

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CC#CC2=NC=CC(=C2)C(=O)NCC3=CC=C(C=C3)C(=O)O)C4=CC=NC=C4

Isomeric SMILES

C1=CC(=CC(=C1)CC#CC2=NC=CC(=C2)C(=O)NCC3=CC=C(C=C3)C(=O)O)C4=CC=NC=C4

InChI

InChI=1S/C28H21N3O3/c32-27(31-19-21-7-9-23(10-8-21)28(33)34)25-13-16-30-26(18-25)6-2-4-20-3-1-5-24(17-20)22-11-14-29-15-12-22/h1,3,5,7-18H,4,19H2,(H,31,32)(H,33,34)