carboxy 4-(3-azanylpropyl)-5-[2-(3-chlorophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-2-carboxylate

Systemtic Name: carboxy 4-(3-azanylpropyl)-5-[2-(3-chlorophenyl)-2-oxidanyl-ethyl]-1,3-benzodioxole-2-carboxylate Openeye Name: carboxy 4-(3-aminopropyl)-5-[2-(3-chlorophenyl)-2-hydroxy-ethyl]-1,3-benzodioxole-2-carboxylate CAS Name: 4-(3-aminopropyl)-5-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,3-benzodioxole-2-carboxylic acid carboxy ester IUPAC Name: carboxy 4-(3-aminopropyl)-5-[2-(3-chlorophenyl)-2-hydroxyethyl]-1,3-benzodioxole-2-carboxylate Traditional Name: 4-(3-aminopropyl)-5-[2-(3-chlorophenyl)-2-hydroxy-ethyl]-1,3-benzodioxole-2-carboxylic acid carboxy ester Formula: C20H20ClNO7 MolecularWeight: 421.8283

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)Cl)C(CC2=C(C3=C(C=C2)OC(O3)C(=O)OC(=O)O)CCCN)O

Isomeric SMILES

C1=CC(=CC(=C1)Cl)C(CC2=C(C3=C(C=C2)OC(O3)C(=O)OC(=O)O)CCCN)O

InChI

InChI=1S/C20H20ClNO7/c21-13-4-1-3-12(9-13)15(23)10-11-6-7-16-17(14(11)5-2-8-22)28-19(27-16)18(24)29-20(25)26/h1,3-4,6-7,9,15,19,23H,2,5,8,10,22H2,(H,25,26)