3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one

C20H19ClN2O2 — CID 142944690

IUPAC3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one
SMILESCCc1cc(Cc2ccc(=O)[nH]n2)cc(Oc2cc(C)cc(Cl)c2)c1
InChIInChI=1S/C20H19ClN2O2/c1-3-14-8-15(9-17-4-5-20(24)23-22-17)11-19(10-14)25-18-7-13(2)6-16(21)12-18/h4-8,10-12H,3,9H2,1-2H3,(H,23,24)
InChIKeyBABURTPPOIYFMJ-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.68
Rot. Bonds5

About 3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one

3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one (PubChem CID 142944690) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one
PubChem CID142944690
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one
SMILESCCc1cc(Cc2ccc(=O)[nH]n2)cc(Oc2cc(C)cc(Cl)c2)c1
InChIInChI=1S/C20H19ClN2O2/c1-3-14-8-15(9-17-4-5-20(24)23-22-17)11-19(10-14)25-18-7-13(2)6-16(21)12-18/h4-8,10-12H,3,9H2,1-2H3,(H,23,24)
InChIKeyBABURTPPOIYFMJ-UHFFFAOYSA-N
XLogP4.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one (CID 142944690) is 3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one is CCc1cc(Cc2ccc(=O)[nH]n2)cc(Oc2cc(C)cc(Cl)c2)c1.
What is the InChIKey of 3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is BABURTPPOIYFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-3-14-8-15(9-17-4-5-20(24)23-22-17)11-19(10-14)25-18-7-13(2)6-16(21)12-18/h4-8,10-12H,3,9H2,1-2H3,(H,23,24).
What are the key properties of 3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one?
3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one has a molecular weight of 354.84 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-chloro-5-methylphenoxy)-5-ethylphenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 142944690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).