5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one

C21H19ClFN3O5 — CID 140765724

IUPAC5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one
SMILESCn1nc(-c2cc([N+](=O)[O-])ccc2F)c(OCCCCc2cc(Cl)ccc2O)cc1=O
InChIInChI=1S/C21H19ClFN3O5/c1-25-20(28)12-19(21(24-25)16-11-15(26(29)30)6-7-17(16)23)31-9-3-2-4-13-10-14(22)5-8-18(13)27/h5-8,10-12,27H,2-4,9H2,1H3
InChIKeyIBUKRNFGKDDDLD-UHFFFAOYSA-N
MW447.85 g/mol
LogP4.26
Rot. Bonds8

About 5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one

5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one (PubChem CID 140765724) has the molecular formula C21H19ClFN3O5 and a molecular weight of 447.85 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one
PubChem CID140765724
Molecular FormulaC21H19ClFN3O5
Molecular Weight447.85 g/mol
Exact Mass447.10
IUPAC Name5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one
SMILESCn1nc(-c2cc([N+](=O)[O-])ccc2F)c(OCCCCc2cc(Cl)ccc2O)cc1=O
InChIInChI=1S/C21H19ClFN3O5/c1-25-20(28)12-19(21(24-25)16-11-15(26(29)30)6-7-17(16)23)31-9-3-2-4-13-10-14(22)5-8-18(13)27/h5-8,10-12,27H,2-4,9H2,1H3
InChIKeyIBUKRNFGKDDDLD-UHFFFAOYSA-N
XLogP4.26
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(5-ethylsulfonyl-2-fluorophenyl)-5-[4-(3-methoxy-4-pyridinyl)butoxy]-2-methylpyridazin-3-one
CID 118137832
2-(5-chloro-2-hydroxyphenyl)-1-(4-nitrophenyl)ethanone
CID 157380629
4-but-3-enoxy-5-(2-fluoro-5-nitrophenyl)-1-methylpyridin-2-one
CID 118137816
5-chloro-4-(2-fluoro-5-nitrophenyl)-1-methylpyrazole
CID 175582721
2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
CID 16569429
4-chloro-2-(6-chlorohexyl)phenol
CID 139899855
5-nitro-2-tetradecoxyphenol
CID 19747178
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
2-butoxy-5-nitrophenol
CID 141158099
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
5-(2-fluoro-5-nitrophenyl)-1-methylpyridin-2-one
CID 90026137

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one (CID 140765724) is 5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one is Cn1nc(-c2cc([N+](=O)[O-])ccc2F)c(OCCCCc2cc(Cl)ccc2O)cc1=O.
What is the InChIKey of 5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one?
The InChIKey is IBUKRNFGKDDDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O5/c1-25-20(28)12-19(21(24-25)16-11-15(26(29)30)6-7-17(16)23)31-9-3-2-4-13-10-14(22)5-8-18(13)27/h5-8,10-12,27H,2-4,9H2,1H3.
What are the key properties of 5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one?
5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one has a molecular weight of 447.85 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-2-hydroxyphenyl)butoxy]-6-(2-fluoro-5-nitrophenyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 140765724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).