2-[4-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]piperazin-1-yl]carbonylbenzoic acid dihydrate

Systemtic Name: 2-[4-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]piperazin-1-yl]carbonylbenzoic acid dihydrate Openeye Name: 2-[4-[4-(4-fluorophenyl)-4-oxo-butyl]piperazine-1-carbonyl]benzoic acid dihydrate CAS Name: 2-[[4-[4-(4-fluorophenyl)-4-oxobutyl]-1-piperazinyl]-oxomethyl]benzoic acid dihydrate IUPAC Name: 2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carbonyl]benzoic acid dihydrate Traditional Name: 2-[4-[4-(4-fluorophenyl)-4-keto-butyl]piperazine-1-carbonyl]benzoic acid dihydrate Formula: C22H27FN2O6 MolecularWeight: 434.457983

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C(=O)C3=CC=CC=C3C(=O)O.O.O

Isomeric SMILES

C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C(=O)C3=CC=CC=C3C(=O)O.O.O

InChI

InChI=1S/C22H23FN2O4.2H2O/c23-17-9-7-16(8-10-17)20(26)6-3-11-24-12-14-25(15-13-24)21(27)18-4-1-2-5-19(18)22(28)29;;/h1-2,4-5,7-10H,3,6,11-15H2,(H,28,29);2*1H2