4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid

C92H68Cl8F4N12O33 — CID 164969919

About 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid

4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 164969919) has the molecular formula C92H68Cl8F4N12O33 and a molecular weight of 2229.22 g/mol. Its IUPAC name is 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
• PubChem CID: 164969919
• Molecular Formula: C92H68Cl8F4N12O33
• Molecular Weight: 2229.22 g/mol
• Exact Mass: 2224.15
• IUPAC Name: 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid
• SMILES: COc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cnn(COC(=O)/C=C/C(=O)O)c(=O)c1.COc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cnn(COC(=O)/C=C\C(=O)O)c(=O)c1.COc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cnn(COC(=O)CCC(=O)O)c(=O)c1.Cc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cnn(COC(=O)C(O)C(O)C(=O)O)c(=O)c1
• InChI: InChI=1S/C23H18Cl2FN3O9.C23H18Cl2FN3O8.2C23H16Cl2FN3O8/c1-10-4-11(26)2-3-16(10)38-17-7-15(25)14(24)6-13(17)21(33)28-12-5-18(30)29(27-8-12)9-37-23(36)20(32)19(31)22(34)35;3*1-35-19-6-12(26)2-3-17(19)37-18-9-16(25)15(24)8-14(18)23(34)28-13-7-20(30)29(27-10-13)11-36-22(33)5-4-21(31)32/h2-8,19-20,31-32H,9H2,1H3,(H,28,33)(H,34,35);2-3,6-10H,4-5,11H2,1H3,(H,28,34)(H,31,32);2*2-10H,11H2,1H3,(H,28,34)(H,31,32)/b;;5-4+;5-4-
• InChIKey: CZEWLWZIOWEJPL-IQVQSWGESA-N
• XLogP: 14.23
• TPSA: 615.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 37
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.22
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?

The IUPAC name of 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 164969919) is 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?

The canonical SMILES for 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid is COc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cnn(COC(=O)/C=C/C(=O)O)c(=O)c1.COc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cnn(COC(=O)/C=C\C(=O)O)c(=O)c1.COc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cnn(COC(=O)CCC(=O)O)c(=O)c1.Cc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1cnn(COC(=O)C(O)C(O)C(=O)O)c(=O)c1.

What is the InChIKey of 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?

The InChIKey is CZEWLWZIOWEJPL-IQVQSWGESA-N. The full InChI is InChI=1S/C23H18Cl2FN3O9.C23H18Cl2FN3O8.2C23H16Cl2FN3O8/c1-10-4-11(26)2-3-16(10)38-17-7-15(25)14(24)6-13(17)21(33)28-12-5-18(30)29(27-8-12)9-37-23(36)20(32)19(31)22(34)35;3*1-35-19-6-12(26)2-3-17(19)37-18-9-16(25)15(24)8-14(18)23(34)28-13-7-20(30)29(27-10-13)11-36-22(33)5-4-21(31)32/h2-8,19-20,31-32H,9H2,1H3,(H,28,33)(H,34,35);2-3,6-10H,4-5,11H2,1H3,(H,28,34)(H,31,32);2*2-10H,11H2,1H3,(H,28,34)(H,31,32)/b;;5-4+;5-4-.

What are the key properties of 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid?

4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 2229.22 g/mol, XLogP of 14.23, 37 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid;(Z)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;(E)-4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid;4-[[4-[[4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 164969919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).