(4-chlorophenyl)-pyridin-1-ium-4-yl-methanone; 4-methoxy-4-oxidanylidene-3-(phenylmethyl)butanoate

Systemtic Name: (4-chlorophenyl)-pyridin-1-ium-4-yl-methanone; 4-methoxy-4-oxidanylidene-3-(phenylmethyl)butanoate Openeye Name: 3-benzyl-4-methoxy-4-oxo-butanoate; (4-chlorophenyl)-pyridin-1-ium-4-yl-methanone CAS Name: (4-chlorophenyl)-(4-pyridin-1-iumyl)methanone; 4-methoxy-4-oxo-3-(phenylmethyl)butanoate IUPAC Name: 3-benzyl-4-methoxy-4-oxobutanoate; (4-chlorophenyl)-pyridin-1-ium-4-ylmethanone Traditional Name: 3-benzyl-4-keto-4-methoxy-butyrate; (4-chlorophenyl)-pyridin-1-ium-4-yl-methanone Formula: C24H22ClNO5 MolecularWeight: 439.88818

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)CC(=O)[O-].C1=CC(=CC=C1C(=O)C2=CC=[NH+]C=C2)Cl

Isomeric SMILES

COC(=O)C(CC1=CC=CC=C1)CC(=O)[O-].C1=CC(=CC=C1C(=O)C2=CC=[NH+]C=C2)Cl

InChI

InChI=1S/C12H8ClNO.C12H14O4/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h1-8H;2-6,10H,7-8H2,1H3,(H,13,14)