(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-oxidanylidene-3-propyl-phthalazine-1-carboxylate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-oxidanylidene-3-propyl-phthalazine-1-carboxylate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-oxo-3-propyl-phthalazine-1-carboxylate CAS Name: 4-oxo-3-propyl-1-phthalazinecarboxylic 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-oxo-3-propylphthalazine-1-carboxylate Traditional Name: 4-keto-3-propyl-phthalazine-1-carboxylic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C22H21ClN2O5 MolecularWeight: 428.86554

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC3=CC4=C(C(=C3)Cl)OCCCO4

Isomeric SMILES

CCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC3=CC4=C(C(=C3)Cl)OCCCO4

InChI

InChI=1S/C22H21ClN2O5/c1-2-8-25-21(26)16-7-4-3-6-15(16)19(24-25)22(27)30-13-14-11-17(23)20-18(12-14)28-9-5-10-29-20/h3-4,6-7,11-12H,2,5,8-10,13H2,1H3