4-[[6-[(3-cyanophenyl)methylcarbamoyl]-2-methyl-4-oxidanylidene-chromen-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[6-[(3-cyanophenyl)methylcarbamoyl]-2-methyl-4-oxidanylidene-chromen-3-yl]methyl]benzoic acid Openeye Name: 4-[[6-[(3-cyanophenyl)methylcarbamoyl]-2-methyl-4-oxo-chromen-3-yl]methyl]benzoic acid CAS Name: 4-[[6-[[(3-cyanophenyl)methylamino]-oxomethyl]-2-methyl-4-oxo-1-benzopyran-3-yl]methyl]benzoic acid IUPAC Name: 4-[[6-[(3-cyanophenyl)methylcarbamoyl]-2-methyl-4-oxochromen-3-yl]methyl]benzoic acid Traditional Name: 4-[[6-[(3-cyanobenzyl)carbamoyl]-4-keto-2-methyl-chromen-3-yl]methyl]benzoic acid Formula: C27H20N2O5 MolecularWeight: 452.4581

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)C2=C(O1)C=CC(=C2)C(=O)NCC3=CC=CC(=C3)C#N)CC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CC1=C(C(=O)C2=C(O1)C=CC(=C2)C(=O)NCC3=CC=CC(=C3)C#N)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C27H20N2O5/c1-16-22(12-17-5-7-20(8-6-17)27(32)33)25(30)23-13-21(9-10-24(23)34-16)26(31)29-15-19-4-2-3-18(11-19)14-28/h2-11,13H,12,15H2,1H3,(H,29,31)(H,32,33)