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

C19H13Cl2N3O5 — CID 155296081

IUPAC3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2cc(-c3ccccc3)c(=O)[nH]n2)c(Cl)c1
InChIInChI=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)
InChIKeyDCQFPOKPGHUYCL-UHFFFAOYSA-N
MW434.24 g/mol
LogP3.95
Rot. Bonds6

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 Name3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid
PubChem CID155296081
Molecular FormulaC19H13Cl2N3O5
Molecular Weight434.24 g/mol
Exact Mass433.02
IUPAC Name3-[3,5-dichloro-4-[(6-oxo-5-phenyl-1H-pyridazin-3-yl)oxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc(Cl)c(Oc2cc(-c3ccccc3)c(=O)[nH]n2)c(Cl)c1
InChIInChI=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)
InChIKeyDCQFPOKPGHUYCL-UHFFFAOYSA-N
XLogP3.95
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).