(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(pyrazol-1-ylmethyl)benzoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(pyrazol-1-ylmethyl)benzoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(pyrazol-1-ylmethyl)benzoate CAS Name: 4-(1-pyrazolylmethyl)benzoic 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 4-(pyrazol-1-ylmethyl)benzoate Traditional Name: 4-(pyrazol-1-ylmethyl)benzoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C21H19ClN2O4 MolecularWeight: 398.83956

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)COC(=O)C3=CC=C(C=C3)CN4C=CC=N4)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)COC(=O)C3=CC=C(C=C3)CN4C=CC=N4)Cl)OC1

InChI

InChI=1S/C21H19ClN2O4/c22-18-11-16(12-19-20(18)27-10-2-9-26-19)14-28-21(25)17-5-3-15(4-6-17)13-24-8-1-7-23-24/h1,3-8,11-12H,2,9-10,13-14H2