5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one

C25H19ClN2O4 — CID 50904506

IUPAC5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(C(C(=O)c3ccccc3)c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H19ClN2O4/c1-31-19-12-14-20(15-13-19)32-24-21(26)16-27-28(25(24)30)22(17-8-4-2-5-9-17)23(29)18-10-6-3-7-11-18/h2-16,22H,1H3
InChIKeyTVRAQAGGKZTXDO-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.17
Rot. Bonds7

About 5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one

5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one (PubChem CID 50904506) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is 5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one
PubChem CID50904506
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Name5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(C(C(=O)c3ccccc3)c3ccccc3)c2=O)cc1
InChIInChI=1S/C25H19ClN2O4/c1-31-19-12-14-20(15-13-19)32-24-21(26)16-27-28(25(24)30)22(17-8-4-2-5-9-17)23(29)18-10-6-3-7-11-18/h2-16,22H,1H3
InChIKeyTVRAQAGGKZTXDO-UHFFFAOYSA-N
XLogP5.17
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one?
The IUPAC name of 5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one (CID 50904506) is 5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one.
What is the SMILES notation for 5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one?
The canonical SMILES for 5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one is COc1ccc(Oc2c(Cl)cnn(C(C(=O)c3ccccc3)c3ccccc3)c2=O)cc1.
What is the InChIKey of 5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one?
The InChIKey is TVRAQAGGKZTXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-31-19-12-14-20(15-13-19)32-24-21(26)16-27-28(25(24)30)22(17-8-4-2-5-9-17)23(29)18-10-6-3-7-11-18/h2-16,22H,1H3.
What are the key properties of 5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one?
5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one has a molecular weight of 446.89 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one is sourced from PubChem (CID 50904506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).