5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one

C24H19ClN2O2 — CID 50904521

IUPAC5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one
SMILESCc1cc(C)cc(-n2ncc(Cl)c(Oc3ccc(-c4ccccc4)cc3)c2=O)c1
InChIInChI=1S/C24H19ClN2O2/c1-16-12-17(2)14-20(13-16)27-24(28)23(22(25)15-26-27)29-21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-15H,1-2H3
InChIKeyHBTSZQITRKLPNS-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.96
Rot. Bonds4

About 5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one

5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one (PubChem CID 50904521) has the molecular formula C24H19ClN2O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is 5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one
PubChem CID50904521
Molecular FormulaC24H19ClN2O2
Molecular Weight402.88 g/mol
Exact Mass402.11
IUPAC Name5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one
SMILESCc1cc(C)cc(-n2ncc(Cl)c(Oc3ccc(-c4ccccc4)cc3)c2=O)c1
InChIInChI=1S/C24H19ClN2O2/c1-16-12-17(2)14-20(13-16)27-24(28)23(22(25)15-26-27)29-21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-15H,1-2H3
InChIKeyHBTSZQITRKLPNS-UHFFFAOYSA-N
XLogP5.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one?
The IUPAC name of 5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one (CID 50904521) is 5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one is Cc1cc(C)cc(-n2ncc(Cl)c(Oc3ccc(-c4ccccc4)cc3)c2=O)c1.
What is the InChIKey of 5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one?
The InChIKey is HBTSZQITRKLPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2/c1-16-12-17(2)14-20(13-16)27-24(28)23(22(25)15-26-27)29-21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-15H,1-2H3.
What are the key properties of 5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one?
5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one has a molecular weight of 402.88 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,5-dimethylphenyl)-4-(4-phenylphenoxy)pyridazin-3-one is sourced from PubChem (CID 50904521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).