2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one

C21H21ClN2O3 — CID 46172941

IUPAC2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCCC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C21H21ClN2O3/c1-4-14(2)15-5-7-16(8-6-15)24-21(25)20(19(22)13-23-24)27-18-11-9-17(26-3)10-12-18/h5-14H,4H2,1-3H3
InChIKeyXHLWOIFBYQQXRI-UHFFFAOYSA-N
MW384.86 g/mol
LogP5.20
Rot. Bonds6

About 2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one

2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one (PubChem CID 46172941) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
PubChem CID46172941
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCCC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C21H21ClN2O3/c1-4-14(2)15-5-7-16(8-6-15)24-21(25)20(19(22)13-23-24)27-18-11-9-17(26-3)10-12-18/h5-14H,4H2,1-3H3
InChIKeyXHLWOIFBYQQXRI-UHFFFAOYSA-N
XLogP5.20
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The IUPAC name of 2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one (CID 46172941) is 2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one is CCC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The InChIKey is XHLWOIFBYQQXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-4-14(2)15-5-7-16(8-6-15)24-21(25)20(19(22)13-23-24)27-18-11-9-17(26-3)10-12-18/h5-14H,4H2,1-3H3.
What are the key properties of 2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one has a molecular weight of 384.86 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one is sourced from PubChem (CID 46172941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).