(phenylmethyl) 4-(3-methoxy-3-oxidanylidene-propyl)-5-methyl-1H-pyrrole-2-carboxylate hydrate

Systemtic Name: (phenylmethyl) 4-(3-methoxy-3-oxidanylidene-propyl)-5-methyl-1H-pyrrole-2-carboxylate hydrate Openeye Name: benzyl 4-(3-methoxy-3-oxo-propyl)-5-methyl-1H-pyrrole-2-carboxylate hydrate CAS Name: 4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylic acid (phenylmethyl) ester hydrate IUPAC Name: benzyl 4-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2-carboxylate hydrate Traditional Name: 4-(3-keto-3-methoxy-propyl)-5-methyl-1H-pyrrole-2-carboxylic acid benzyl ester hydrate Formula: C17H21NO5 MolecularWeight: 319.35234

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(N1)C(=O)OCC2=CC=CC=C2)CCC(=O)OC.O

Isomeric SMILES

CC1=C(C=C(N1)C(=O)OCC2=CC=CC=C2)CCC(=O)OC.O

InChI

InChI=1S/C17H19NO4.H2O/c1-12-14(8-9-16(19)21-2)10-15(18-12)17(20)22-11-13-6-4-3-5-7-13;/h3-7,10,18H,8-9,11H2,1-2H3;1H2