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

C22H21N3O2 — CID 58820126

IUPAC3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
SMILESCCc1ccc(Cc2cc(C)c(=O)[nH]n2)cc1Oc1cc(C)cc(C#N)c1
InChIInChI=1S/C22H21N3O2/c1-4-18-6-5-16(10-19-9-15(3)22(26)25-24-19)12-21(18)27-20-8-14(2)7-17(11-20)13-23/h5-9,11-12H,4,10H2,1-3H3,(H,25,26)
InChIKeyVIKXBDJSQLKGQG-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.20
Rot. Bonds5

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

3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile (PubChem CID 58820126) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
PubChem CID58820126
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
SMILESCCc1ccc(Cc2cc(C)c(=O)[nH]n2)cc1Oc1cc(C)cc(C#N)c1
InChIInChI=1S/C22H21N3O2/c1-4-18-6-5-16(10-19-9-15(3)22(26)25-24-19)12-21(18)27-20-8-14(2)7-17(11-20)13-23/h5-9,11-12H,4,10H2,1-3H3,(H,25,26)
InChIKeyVIKXBDJSQLKGQG-UHFFFAOYSA-N
XLogP4.20
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[2-methyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 142944613
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-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18440004
2-[2-chloro-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-6-isocyanobenzonitrile
CID 58820023
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
4-[2-chloro-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-3-methylbenzonitrile
CID 18440063
3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18439986
5-ethyl-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
CID 141196289
3-[1-[[5-(4-fluorophenoxy)-6-oxo-1H-pyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-methylbenzonitrile
CID 130436030
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
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
CID 19038454
3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile
CID 18440014

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile?
The IUPAC name of 3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile (CID 58820126) is 3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile.
What is the SMILES notation for 3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile?
The canonical SMILES for 3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile is CCc1ccc(Cc2cc(C)c(=O)[nH]n2)cc1Oc1cc(C)cc(C#N)c1.
What is the InChIKey of 3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile?
The InChIKey is VIKXBDJSQLKGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-4-18-6-5-16(10-19-9-15(3)22(26)25-24-19)12-21(18)27-20-8-14(2)7-17(11-20)13-23/h5-9,11-12H,4,10H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile?
3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile has a molecular weight of 359.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-5-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile is sourced from PubChem (CID 58820126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).