4-[4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]benzoic acid

Systemtic Name: 4-[4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]benzoic acid Openeye Name: 4-[4-[(3-chloro-4-methoxy-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]benzoic acid CAS Name: 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyano-1-phthalazinyl]benzoic acid IUPAC Name: 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzoic acid Traditional Name: 4-[4-[(3-chloro-4-methoxy-benzyl)amino]-6-isocyano-phthalazin-1-yl]benzoic acid Formula: C24H17ClN4O3 MolecularWeight: 444.86978

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)[N+]#[C-])C4=CC=C(C=C4)C(=O)O)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)CNC2=NN=C(C3=C2C=C(C=C3)[N+]#[C-])C4=CC=C(C=C4)C(=O)O)Cl

InChI

InChI=1S/C24H17ClN4O3/c1-26-17-8-9-18-19(12-17)23(27-13-14-3-10-21(32-2)20(25)11-14)29-28-22(18)15-4-6-16(7-5-15)24(30)31/h3-12H,13H2,2H3,(H,27,29)(H,30,31)