2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one

C21H21ClN2O3 — CID 46172921

IUPAC2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)(C)C)cc3)c2=O)cc1
InChIInChI=1S/C21H21ClN2O3/c1-21(2,3)14-5-7-15(8-6-14)24-20(25)19(18(22)13-23-24)27-17-11-9-16(26-4)10-12-17/h5-13H,1-4H3
InChIKeyZBGYDEFUZMXMMM-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.98
Rot. Bonds4

About 2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one

2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one (PubChem CID 46172921) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
PubChem CID46172921
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)(C)C)cc3)c2=O)cc1
InChIInChI=1S/C21H21ClN2O3/c1-21(2,3)14-5-7-15(8-6-14)24-20(25)19(18(22)13-23-24)27-17-11-9-16(26-4)10-12-17/h5-13H,1-4H3
InChIKeyZBGYDEFUZMXMMM-UHFFFAOYSA-N
XLogP4.98
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The IUPAC name of 2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one (CID 46172921) is 2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one is COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)(C)C)cc3)c2=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The InChIKey is ZBGYDEFUZMXMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-21(2,3)14-5-7-15(8-6-14)24-20(25)19(18(22)13-23-24)27-17-11-9-16(26-4)10-12-17/h5-13H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one has a molecular weight of 384.86 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one is sourced from PubChem (CID 46172921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).