3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid

C₁₉H₁₃Cl₂N₃O₅ — CID 155296081

About 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid

3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid (PubChem CID 155296081) has the molecular formula C₁₉H₁₃Cl₂N₃O₅ and a molecular weight of 434.24 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid
• PubChem CID: 155296081
• Molecular Formula: C₁₉H₁₃Cl₂N₃O₅
• Molecular Weight: 434.24 g/mol
• Exact Mass: 433.02
• IUPAC Name: 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)Nc1cc(Cl)c(Oc2cc(-c3ccccc3)c(=O)[nH]n2)c(Cl)c1
• InChI: InChI=1S/C19H13Cl2N3O5/c20-13-6-11(22-15(25)9-17(26)27)7-14(21)18(13)29-16-8-12(19(28)24-23-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,22,25)(H,24,28)(H,26,27)
• InChIKey: DCQFPOKPGHUYCL-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 121.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.24
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid?

The IUPAC name of 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid (CID 155296081) is 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid?

The canonical SMILES for 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cc(Cl)c(Oc2cc(-c3ccccc3)c(=O)[nH]n2)c(Cl)c1.

What is the InChIKey of 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid?

The InChIKey is DCQFPOKPGHUYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O5/c20-13-6-11(22-15(25)9-17(26)27)7-14(21)18(13)29-16-8-12(19(28)24-23-16)10-4-2-1-3-5-10/h1-8H,9H2,(H,22,25)(H,24,28)(H,26,27).

What are the key properties of 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid?

3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid has a molecular weight of 434.24 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 155296081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155296081 — identifiers, structure, computed properties (public domain)

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