2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one

C23H25FN2O3 — CID 60612567

IUPAC2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESCC(C)(C)c1ccc(OCC(O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1
InChIInChI=1S/C23H25FN2O3/c1-23(2,3)17-6-10-20(11-7-17)29-15-19(27)14-26-22(28)13-12-21(25-26)16-4-8-18(24)9-5-16/h4-13,19,27H,14-15H2,1-3H3
InChIKeyHZUGEQBXMUQYFD-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.79
Rot. Bonds6

About 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one

2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one (PubChem CID 60612567) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one
PubChem CID60612567
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESCC(C)(C)c1ccc(OCC(O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1
InChIInChI=1S/C23H25FN2O3/c1-23(2,3)17-6-10-20(11-7-17)29-15-19(27)14-26-22(28)13-12-21(25-26)16-4-8-18(24)9-5-16/h4-13,19,27H,14-15H2,1-3H3
InChIKeyHZUGEQBXMUQYFD-UHFFFAOYSA-N
XLogP3.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 30686366
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 56829224
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methylphthalazin-1-one
CID 55535019
2-[(2S)-2-hydroxy-3-phenoxypropyl]-6-(trifluoromethyl)pyridazin-3-one
CID 97242146
2-(2-hydroxy-3-phenoxypropyl)-6-(5-methylthiophen-2-yl)pyridazin-3-one
CID 110910975
2-(2-hydroxy-3-propan-2-yloxypropyl)-6-phenylpyridazin-3-one
CID 110905257
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 7662136
6-(4-fluorophenyl)-2-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]pyridazin-3-one
CID 94813590
2-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyridazin-3-one
CID 110929790
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile
CID 110929772
2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 6852091

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one (CID 60612567) is 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one is CC(C)(C)c1ccc(OCC(O)Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is HZUGEQBXMUQYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-23(2,3)17-6-10-20(11-7-17)29-15-19(27)14-26-22(28)13-12-21(25-26)16-4-8-18(24)9-5-16/h4-13,19,27H,14-15H2,1-3H3.
What are the key properties of 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one?
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 396.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-6-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 60612567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).