3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid

C17H19Cl2N3O4 — CID 155296007

IUPAC3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid
SMILESCC(CC(=O)O)Nc1cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1
InChIInChI=1S/C17H19Cl2N3O4/c1-8(2)11-7-14(21-22-17(11)25)26-16-12(18)5-10(6-13(16)19)20-9(3)4-15(23)24/h5-9,20H,4H2,1-3H3,(H,22,25)(H,23,24)
InChIKeySWSQGWYDXNGFRW-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.27
Rot. Bonds7

About 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid

3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid (PubChem CID 155296007) has the molecular formula C17H19Cl2N3O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid
PubChem CID155296007
Molecular FormulaC17H19Cl2N3O4
Molecular Weight400.26 g/mol
Exact Mass399.08
IUPAC Name3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid
SMILESCC(CC(=O)O)Nc1cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1
InChIInChI=1S/C17H19Cl2N3O4/c1-8(2)11-7-14(21-22-17(11)25)26-16-12(18)5-10(6-13(16)19)20-9(3)4-15(23)24/h5-9,20H,4H2,1-3H3,(H,22,25)(H,23,24)
InChIKeySWSQGWYDXNGFRW-UHFFFAOYSA-N
XLogP4.27
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid (CID 155296007) is 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid is CC(CC(=O)O)Nc1cc(Cl)c(Oc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid?
The InChIKey is SWSQGWYDXNGFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O4/c1-8(2)11-7-14(21-22-17(11)25)26-16-12(18)5-10(6-13(16)19)20-9(3)4-15(23)24/h5-9,20H,4H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid?
3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid has a molecular weight of 400.26 g/mol, XLogP of 4.27, 7 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-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid is sourced from PubChem (CID 155296007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).