2-[4-[4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]-2-methyl-but-3-yn-2-yl]oxyethanoic acid

Systemtic Name: 2-[4-[4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]-2-methyl-but-3-yn-2-yl]oxyethanoic acid Openeye Name: 2-[3-[4-[(3-chloro-4-methoxy-phenyl)methylamino]-6-isocyano-phthalazin-1-yl]-1,1-dimethyl-prop-2-ynoxy]acetic acid CAS Name: 2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyano-1-phthalazinyl]-2-methylbut-3-yn-2-yl]oxyacetic acid IUPAC Name: 2-[4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-methylbut-3-yn-2-yl]oxyacetic acid Traditional Name: 2-[3-[4-[(3-chloro-4-methoxy-benzyl)amino]-6-isocyano-phthalazin-1-yl]-1,1-dimethyl-prop-2-ynoxy]acetic acid Formula: C24H21ClN4O4 MolecularWeight: 464.90094

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#CC1=C2C=CC(=CC2=C(N=N1)NCC3=CC(=C(C=C3)OC)Cl)[N+]#[C-])OCC(=O)O

Isomeric SMILES

CC(C)(C#CC1=C2C=CC(=CC2=C(N=N1)NCC3=CC(=C(C=C3)OC)Cl)[N+]#[C-])OCC(=O)O

InChI

InChI=1S/C24H21ClN4O4/c1-24(2,33-14-22(30)31)10-9-20-17-7-6-16(26-3)12-18(17)23(29-28-20)27-13-15-5-8-21(32-4)19(25)11-15/h5-8,11-12H,13-14H2,1-2,4H3,(H,27,29)(H,30,31)