4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid

C17H11FN2O3 — CID 67103939

IUPAC4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H11FN2O3/c18-13-5-7-14(8-6-13)20-16(21)10-9-15(19-20)11-1-3-12(4-2-11)17(22)23/h1-10H,(H,22,23)
InChIKeyUWIUDGJJLKUDHR-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.74
Rot. Bonds3

About 4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid

4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid (PubChem CID 67103939) has the molecular formula C17H11FN2O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid
PubChem CID67103939
Molecular FormulaC17H11FN2O3
Molecular Weight310.28 g/mol
Exact Mass310.08
IUPAC Name4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H11FN2O3/c18-13-5-7-14(8-6-13)20-16(21)10-9-15(19-20)11-1-3-12(4-2-11)17(22)23/h1-10H,(H,22,23)
InChIKeyUWIUDGJJLKUDHR-UHFFFAOYSA-N
XLogP2.74
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid (CID 67103939) is 4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid?
The InChIKey is UWIUDGJJLKUDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O3/c18-13-5-7-14(8-6-13)20-16(21)10-9-15(19-20)11-1-3-12(4-2-11)17(22)23/h1-10H,(H,22,23).
What are the key properties of 4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid?
4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid has a molecular weight of 310.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid is sourced from PubChem (CID 67103939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).