methyl 2-[2-[2-(4-isocyanophenyl)ethynyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

Systemtic Name: methyl 2-[2-[2-(4-isocyanophenyl)ethynyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate Openeye Name: methyl 5-(isobutylcarbamoyl)-2-[2-[2-(4-isocyanophenyl)ethynyl]phenyl]benzoate CAS Name: 2-[2-[2-(4-isocyanophenyl)ethynyl]phenyl]-5-[(2-methylpropylamino)-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 2-[2-[2-(4-isocyanophenyl)ethynyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate Traditional Name: 5-(isobutylcarbamoyl)-2-[2-[2-(4-isocyanophenyl)ethynyl]phenyl]benzoic acid methyl ester Formula: C28H24N2O3 MolecularWeight: 436.50176

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CNC(=O)C1=CC(=C(C=C1)C2=CC=CC=C2C#CC3=CC=C(C=C3)[N+]#[C-])C(=O)OC

Isomeric SMILES

CC(C)CNC(=O)C1=CC(=C(C=C1)C2=CC=CC=C2C#CC3=CC=C(C=C3)[N+]#[C-])C(=O)OC

InChI

InChI=1S/C28H24N2O3/c1-19(2)18-30-27(31)22-13-16-25(26(17-22)28(32)33-4)24-8-6-5-7-21(24)12-9-20-10-14-23(29-3)15-11-20/h5-8,10-11,13-17,19H,18H2,1-2,4H3,(H,30,31)