3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one

C19H15Cl2FN2O2 — CID 18440225

IUPAC3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one
SMILESCCc1cc(Cc2ccc(Cl)c(Oc3cccc(Cl)c3)c2F)n[nH]c1=O
InChIInChI=1S/C19H15Cl2FN2O2/c1-2-11-8-14(23-24-19(11)25)9-12-6-7-16(21)18(17(12)22)26-15-5-3-4-13(20)10-15/h3-8,10H,2,9H2,1H3,(H,24,25)
InChIKeyMMPUNWLBXYKCIJ-UHFFFAOYSA-N
MW393.25 g/mol
LogP5.16
Rot. Bonds5

About 3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one

3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one (PubChem CID 18440225) has the molecular formula C19H15Cl2FN2O2 and a molecular weight of 393.25 g/mol. Its IUPAC name is 3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one
PubChem CID18440225
Molecular FormulaC19H15Cl2FN2O2
Molecular Weight393.25 g/mol
Exact Mass392.05
IUPAC Name3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one
SMILESCCc1cc(Cc2ccc(Cl)c(Oc3cccc(Cl)c3)c2F)n[nH]c1=O
InChIInChI=1S/C19H15Cl2FN2O2/c1-2-11-8-14(23-24-19(11)25)9-12-6-7-16(21)18(17(12)22)26-15-5-3-4-13(20)10-15/h3-8,10H,2,9H2,1H3,(H,24,25)
InChIKeyMMPUNWLBXYKCIJ-UHFFFAOYSA-N
XLogP5.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.25
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one (CID 18440225) is 3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one is CCc1cc(Cc2ccc(Cl)c(Oc3cccc(Cl)c3)c2F)n[nH]c1=O.
What is the InChIKey of 3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one?
The InChIKey is MMPUNWLBXYKCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2O2/c1-2-11-8-14(23-24-19(11)25)9-12-6-7-16(21)18(17(12)22)26-15-5-3-4-13(20)10-15/h3-8,10H,2,9H2,1H3,(H,24,25).
What are the key properties of 3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one?
3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one has a molecular weight of 393.25 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-(3-chlorophenoxy)-2-fluorophenyl]methyl]-5-ethyl-1H-pyridazin-6-one is sourced from PubChem (CID 18440225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).