5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one

C21H21BrN2O3 — CID 46172916

IUPAC5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one
SMILESCCOc1ccc(Oc2c(Br)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIInChI=1S/C21H21BrN2O3/c1-4-26-17-9-11-18(12-10-17)27-20-19(22)13-23-24(21(20)25)16-7-5-15(6-8-16)14(2)3/h5-14H,4H2,1-3H3
InChIKeyQKWJIBVIUGYPTI-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.31
Rot. Bonds6

About 5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one

5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one (PubChem CID 46172916) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one
PubChem CID46172916
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one
SMILESCCOc1ccc(Oc2c(Br)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIInChI=1S/C21H21BrN2O3/c1-4-26-17-9-11-18(12-10-17)27-20-19(22)13-23-24(21(20)25)16-7-5-15(6-8-16)14(2)3/h5-14H,4H2,1-3H3
InChIKeyQKWJIBVIUGYPTI-UHFFFAOYSA-N
XLogP5.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one?
The IUPAC name of 5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one (CID 46172916) is 5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one.
What is the SMILES notation for 5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one?
The canonical SMILES for 5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one is CCOc1ccc(Oc2c(Br)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1.
What is the InChIKey of 5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one?
The InChIKey is QKWJIBVIUGYPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-4-26-17-9-11-18(12-10-17)27-20-19(22)13-23-24(21(20)25)16-7-5-15(6-8-16)14(2)3/h5-14H,4H2,1-3H3.
What are the key properties of 5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one?
5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one has a molecular weight of 429.31 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-ethoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one is sourced from PubChem (CID 46172916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).