3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one

C20H18Cl2N2O2 — CID 18440214

IUPAC3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one
SMILESCC(C)c1cc(Cc2ccc(Cl)c(Oc3ccccc3Cl)c2)n[nH]c1=O
InChIInChI=1S/C20H18Cl2N2O2/c1-12(2)15-11-14(23-24-20(15)25)9-13-7-8-17(22)19(10-13)26-18-6-4-3-5-16(18)21/h3-8,10-12H,9H2,1-2H3,(H,24,25)
InChIKeyIWZBRIYZMGAWTJ-UHFFFAOYSA-N
MW389.28 g/mol
LogP5.58
Rot. Bonds5

About 3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one

3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one (PubChem CID 18440214) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is 3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one
PubChem CID18440214
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one
SMILESCC(C)c1cc(Cc2ccc(Cl)c(Oc3ccccc3Cl)c2)n[nH]c1=O
InChIInChI=1S/C20H18Cl2N2O2/c1-12(2)15-11-14(23-24-20(15)25)9-13-7-8-17(22)19(10-13)26-18-6-4-3-5-16(18)21/h3-8,10-12H,9H2,1-2H3,(H,24,25)
InChIKeyIWZBRIYZMGAWTJ-UHFFFAOYSA-N
XLogP5.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 55.58
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-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one (CID 18440214) is 3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one is CC(C)c1cc(Cc2ccc(Cl)c(Oc3ccccc3Cl)c2)n[nH]c1=O.
What is the InChIKey of 3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one?
The InChIKey is IWZBRIYZMGAWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c1-12(2)15-11-14(23-24-20(15)25)9-13-7-8-17(22)19(10-13)26-18-6-4-3-5-16(18)21/h3-8,10-12H,9H2,1-2H3,(H,24,25).
What are the key properties of 3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one?
3-[[4-chloro-3-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one has a molecular weight of 389.28 g/mol, XLogP of 5.58, 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-(2-chlorophenoxy)phenyl]methyl]-5-propan-2-yl-1H-pyridazin-6-one is sourced from PubChem (CID 18440214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).