2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid

C18H19ClN2O5 — CID 68975879

IUPAC2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1cnn(Cc2ccccc2)c(=O)c1Cl
InChIInChI=1S/C18H19ClN2O5/c1-3-11(2)26-18(25)14(17(23)24)13-9-20-21(16(22)15(13)19)10-12-7-5-4-6-8-12/h4-9,11,14H,3,10H2,1-2H3,(H,23,24)
InChIKeyMWEQKXBKKDXUFI-UHFFFAOYSA-N
MW378.81 g/mol
LogP2.45
Rot. Bonds7

About 2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid

2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid (PubChem CID 68975879) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid
PubChem CID68975879
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C(=O)O)c1cnn(Cc2ccccc2)c(=O)c1Cl
InChIInChI=1S/C18H19ClN2O5/c1-3-11(2)26-18(25)14(17(23)24)13-9-20-21(16(22)15(13)19)10-12-7-5-4-6-8-12/h4-9,11,14H,3,10H2,1-2H3,(H,23,24)
InChIKeyMWEQKXBKKDXUFI-UHFFFAOYSA-N
XLogP2.45
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid?
The IUPAC name of 2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid (CID 68975879) is 2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid?
The canonical SMILES for 2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid is CCC(C)OC(=O)C(C(=O)O)c1cnn(Cc2ccccc2)c(=O)c1Cl.
What is the InChIKey of 2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid?
The InChIKey is MWEQKXBKKDXUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-3-11(2)26-18(25)14(17(23)24)13-9-20-21(16(22)15(13)19)10-12-7-5-4-6-8-12/h4-9,11,14H,3,10H2,1-2H3,(H,23,24).
What are the key properties of 2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid?
2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid has a molecular weight of 378.81 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)-3-butan-2-yloxy-3-oxopropanoic acid is sourced from PubChem (CID 68975879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).