4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid

C16H19ClN2O4 — CID 15016388

IUPAC4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1ccc(C2=NNC(=O)CC2)cc1Cl)C(=O)O
InChIInChI=1S/C16H19ClN2O4/c1-16(2,15(21)22)7-8-23-13-5-3-10(9-11(13)17)12-4-6-14(20)19-18-12/h3,5,9H,4,6-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeySPKILYFISHSXAG-UHFFFAOYSA-N
MW338.79 g/mol
LogP2.83
Rot. Bonds6

About 4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid

4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid (PubChem CID 15016388) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is 4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid
PubChem CID15016388
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1ccc(C2=NNC(=O)CC2)cc1Cl)C(=O)O
InChIInChI=1S/C16H19ClN2O4/c1-16(2,15(21)22)7-8-23-13-5-3-10(9-11(13)17)12-4-6-14(20)19-18-12/h3,5,9H,4,6-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeySPKILYFISHSXAG-UHFFFAOYSA-N
XLogP2.83
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid (CID 15016388) is 4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid is CC(C)(CCOc1ccc(C2=NNC(=O)CC2)cc1Cl)C(=O)O.
What is the InChIKey of 4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid?
The InChIKey is SPKILYFISHSXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-16(2,15(21)22)7-8-23-13-5-3-10(9-11(13)17)12-4-6-14(20)19-18-12/h3,5,9H,4,6-8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid?
4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid has a molecular weight of 338.79 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 15016388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).