3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile

C20H16FN3O2 — CID 18440004

IUPAC3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
SMILESCc1ccc(Cc2cc(C)c(=O)[nH]n2)c(F)c1Oc1cccc(C#N)c1
InChIInChI=1S/C20H16FN3O2/c1-12-6-7-15(10-16-8-13(2)20(25)24-23-16)18(21)19(12)26-17-5-3-4-14(9-17)11-22/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeyCAKVIWWIWXXNLB-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.78
Rot. Bonds4

About 3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile

3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile (PubChem CID 18440004) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
PubChem CID18440004
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
SMILESCc1ccc(Cc2cc(C)c(=O)[nH]n2)c(F)c1Oc1cccc(C#N)c1
InChIInChI=1S/C20H16FN3O2/c1-12-6-7-15(10-16-8-13(2)20(25)24-23-16)18(21)19(12)26-17-5-3-4-14(9-17)11-22/h3-9H,10H2,1-2H3,(H,24,25)
InChIKeyCAKVIWWIWXXNLB-UHFFFAOYSA-N
XLogP3.78
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[[2-fluoro-4-methyl-3-(1-oxidopyridin-1-ium-3-yl)oxyphenyl]methyl]-5-methyl-1H-pyridazin-6-one
CID 18440105
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-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 142944613
3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 58820126
3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847564
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
CID 58820039
3-[[3-(5-bromo-1-oxidopyridin-1-ium-3-yl)oxy-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one;3-[[3-[(5-bromo-3-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
CID 158810813
3-[[2-[(3-chloro-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]oxy]benzonitrile
CID 136931292
3-[(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)oxy]benzonitrile
CID 11680414
5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24886612

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
The IUPAC name of 3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile (CID 18440004) is 3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
The canonical SMILES for 3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile is Cc1ccc(Cc2cc(C)c(=O)[nH]n2)c(F)c1Oc1cccc(C#N)c1.
What is the InChIKey of 3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
The InChIKey is CAKVIWWIWXXNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2/c1-12-6-7-15(10-16-8-13(2)20(25)24-23-16)18(21)19(12)26-17-5-3-4-14(9-17)11-22/h3-9H,10H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile?
3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile has a molecular weight of 349.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile is sourced from PubChem (CID 18440004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).