5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile

C21H14ClFN4O3 — CID 69408806

IUPAC5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile
SMILESCc1cc(C(CO)c2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)n[nH]c1=O
InChIInChI=1S/C21H14ClFN4O3/c1-11-4-18(26-27-21(11)29)16(10-28)15-2-3-17(22)20(19(15)23)30-14-6-12(8-24)5-13(7-14)9-25/h2-7,16,28H,10H2,1H3,(H,27,29)
InChIKeyYDQPAZHUMWSSKU-UHFFFAOYSA-N
MW424.82 g/mol
LogP3.53
Rot. Bonds5

About 5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile

5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile (PubChem CID 69408806) has the molecular formula C21H14ClFN4O3 and a molecular weight of 424.82 g/mol. Its IUPAC name is 5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile
PubChem CID69408806
Molecular FormulaC21H14ClFN4O3
Molecular Weight424.82 g/mol
Exact Mass424.07
IUPAC Name5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile
SMILESCc1cc(C(CO)c2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)n[nH]c1=O
InChIInChI=1S/C21H14ClFN4O3/c1-11-4-18(26-27-21(11)29)16(10-28)15-2-3-17(22)20(19(15)23)30-14-6-12(8-24)5-13(7-14)9-25/h2-7,16,28H,10H2,1H3,(H,27,29)
InChIKeyYDQPAZHUMWSSKU-UHFFFAOYSA-N
XLogP3.53
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile
CID 67109091
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide
CID 160823279
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
3-chloro-5-[2-[[3-(difluoromethyl)-6-oxo-1H-pyridazin-5-yl]methyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 153321051
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid
CID 73159042
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate
CID 87872812
3-chloro-5-[6-chloro-3-[[5-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69174673
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976092

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile (CID 69408806) is 5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile is Cc1cc(C(CO)c2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)n[nH]c1=O.
What is the InChIKey of 5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile?
The InChIKey is YDQPAZHUMWSSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O3/c1-11-4-18(26-27-21(11)29)16(10-28)15-2-3-17(22)20(19(15)23)30-14-6-12(8-24)5-13(7-14)9-25/h2-7,16,28H,10H2,1H3,(H,27,29).
What are the key properties of 5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile?
5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile has a molecular weight of 424.82 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-2-fluoro-3-[2-hydroxy-1-(5-methyl-6-oxo-1H-pyridazin-3-yl)ethyl]phenoxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 69408806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).