2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid

C18H20N2O5 — CID 68649826

IUPAC2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid
SMILESCCCCC(O)(C(=O)O)C(=O)OC(c1ccccc1)c1cccnn1
InChIInChI=1S/C18H20N2O5/c1-2-3-11-18(24,16(21)22)17(23)25-15(13-8-5-4-6-9-13)14-10-7-12-19-20-14/h4-10,12,15,24H,2-3,11H2,1H3,(H,21,22)
InChIKeyUZULNCBHKSAYCD-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.12
Rot. Bonds8

About 2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid

2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid (PubChem CID 68649826) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid
PubChem CID68649826
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid
SMILESCCCCC(O)(C(=O)O)C(=O)OC(c1ccccc1)c1cccnn1
InChIInChI=1S/C18H20N2O5/c1-2-3-11-18(24,16(21)22)17(23)25-15(13-8-5-4-6-9-13)14-10-7-12-19-20-14/h4-10,12,15,24H,2-3,11H2,1H3,(H,21,22)
InChIKeyUZULNCBHKSAYCD-UHFFFAOYSA-N
XLogP2.12
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate
CID 102453906
ethyl 2-amino-2-pyridazin-3-ylacetate
CID 22062849
benzhydryl hexacosanoate
CID 23119643
benzhydryl 2,2,2-triphenylacetate
CID 126186590
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate
CID 11975171
methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate
CID 10707211
bis[(4-pentylphenyl)-phenylmethyl] carbonate
CID 67179392
ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
3-pyridazin-3-yl-3-pyridin-3-ylpropanoic acid
CID 116833952
2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid
CID 63402696
methyl (2R)-3,3-dimethyl-2-phenylheptanoate
CID 101030842

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid?
The IUPAC name of 2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid (CID 68649826) is 2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid.
What is the SMILES notation for 2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid?
The canonical SMILES for 2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid is CCCCC(O)(C(=O)O)C(=O)OC(c1ccccc1)c1cccnn1.
What is the InChIKey of 2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid?
The InChIKey is UZULNCBHKSAYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-2-3-11-18(24,16(21)22)17(23)25-15(13-8-5-4-6-9-13)14-10-7-12-19-20-14/h4-10,12,15,24H,2-3,11H2,1H3,(H,21,22).
What are the key properties of 2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid?
2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid has a molecular weight of 344.37 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid is sourced from PubChem (CID 68649826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).