sodium 4-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-2H-pyrazin-5-yl]-4-oxidanylidene-butanoate hydrate

Systemtic Name: sodium 4-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-2H-pyrazin-5-yl]-4-oxidanylidene-butanoate hydrate Openeye Name: sodium 4-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-2H-pyrazin-5-yl]-4-oxo-butanoate hydrate CAS Name: sodium 4-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-2H-pyrazin-5-yl]-4-oxobutanoate hydrate IUPAC Name: sodium 4-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-2H-pyrazin-5-yl]-4-oxobutanoate hydrate Traditional Name: sodium 4-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-2H-pyrazin-5-yl]-4-keto-butyrate hydrate Formula: C21H20ClN2NaO5 MolecularWeight: 438.83667

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2CC(=NC(=C2)C(=O)CCC(=O)[O-])C3=CC=C(C=C3)Cl.O.[Na+]

Isomeric SMILES

COC1=CC=C(C=C1)N2CC(=NC(=C2)C(=O)CCC(=O)[O-])C3=CC=C(C=C3)Cl.O.[Na+]

InChI

InChI=1S/C21H19ClN2O4.Na.H2O/c1-28-17-8-6-16(7-9-17)24-12-18(14-2-4-15(22)5-3-14)23-19(13-24)20(25)10-11-21(26)27;;/h2-9,13H,10-12H2,1H3,(H,26,27);;1H2/q;+1;/p-1