5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one

C19H14ClF3N2O3 — CID 50904510

IUPAC5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C19H14ClF3N2O3/c1-27-14-6-8-15(9-7-14)28-17-16(20)10-24-25(18(17)26)11-12-2-4-13(5-3-12)19(21,22)23/h2-10H,11H2,1H3
InChIKeyUAAJCSKHRNNLLF-UHFFFAOYSA-N
MW410.78 g/mol
LogP4.76
Rot. Bonds5

About 5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one

5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one (PubChem CID 50904510) has the molecular formula C19H14ClF3N2O3 and a molecular weight of 410.78 g/mol. Its IUPAC name is 5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
PubChem CID50904510
Molecular FormulaC19H14ClF3N2O3
Molecular Weight410.78 g/mol
Exact Mass410.06
IUPAC Name5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C19H14ClF3N2O3/c1-27-14-6-8-15(9-7-14)28-17-16(20)10-24-25(18(17)26)11-12-2-4-13(5-3-12)19(21,22)23/h2-10H,11H2,1H3
InChIKeyUAAJCSKHRNNLLF-UHFFFAOYSA-N
XLogP4.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one (CID 50904510) is 5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one is COc1ccc(Oc2c(Cl)cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1.
What is the InChIKey of 5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
The InChIKey is UAAJCSKHRNNLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O3/c1-27-14-6-8-15(9-7-14)28-17-16(20)10-24-25(18(17)26)11-12-2-4-13(5-3-12)19(21,22)23/h2-10H,11H2,1H3.
What are the key properties of 5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one?
5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one has a molecular weight of 410.78 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methoxyphenoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 50904510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).