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

Systemtic Name: 4-[[[3-[3-(3-pyridin-4-ylphenyl)prop-1-ynyl]phenyl]carbonylamino]methyl]benzoic acid Openeye Name: 4-[[[3-[3-[3-(4-pyridyl)phenyl]prop-1-ynyl]benzoyl]amino]methyl]benzoic acid CAS Name: 4-[[[oxo-[3-[3-(3-pyridin-4-ylphenyl)prop-1-ynyl]phenyl]methyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[3-[3-(3-pyridin-4-ylphenyl)prop-1-ynyl]benzoyl]amino]methyl]benzoic acid Traditional Name: 4-[[[3-[3-[3-(4-pyridyl)phenyl]prop-1-ynyl]benzoyl]amino]methyl]benzoic acid Formula: C29H22N2O3 MolecularWeight: 446.49658

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)C(=O)NCC2=CC=C(C=C2)C(=O)O)C#CCC3=CC=CC(=C3)C4=CC=NC=C4

Isomeric SMILES

C1=CC(=CC(=C1)C(=O)NCC2=CC=C(C=C2)C(=O)O)C#CCC3=CC=CC(=C3)C4=CC=NC=C4

InChI

InChI=1S/C29H22N2O3/c32-28(31-20-23-10-12-25(13-11-23)29(33)34)27-9-3-7-22(19-27)5-1-4-21-6-2-8-26(18-21)24-14-16-30-17-15-24/h2-3,6-19H,4,20H2,(H,31,32)(H,33,34)