(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1-phenylpyrazol-4-yl)propanoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1-phenylpyrazol-4-yl)propanoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1-phenylpyrazol-4-yl)propanoate CAS Name: 3-(1-phenyl-4-pyrazolyl)propanoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1-phenylpyrazol-4-yl)propanoate Traditional Name: 3-(1-phenylpyrazol-4-yl)propionic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C22H21ClN2O4 MolecularWeight: 412.86614

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)COC(=O)CCC3=CN(N=C3)C4=CC=CC=C4)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)COC(=O)CCC3=CN(N=C3)C4=CC=CC=C4)Cl)OC1

InChI

InChI=1S/C22H21ClN2O4/c23-19-11-17(12-20-22(19)28-10-4-9-27-20)15-29-21(26)8-7-16-13-24-25(14-16)18-5-2-1-3-6-18/h1-3,5-6,11-14H,4,7-10,15H2