4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one

C22H13Br2ClN2O3 — CID 58585331

IUPAC4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one
SMILESO=c1c(Oc2ccc(Br)cc2)c(Oc2ccc(Br)cc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H13Br2ClN2O3/c23-14-1-9-18(10-2-14)29-20-13-26-27(17-7-5-16(25)6-8-17)22(28)21(20)30-19-11-3-15(24)4-12-19/h1-13H
InChIKeyYYIQDMWHQFPJIW-UHFFFAOYSA-N
MW548.62 g/mol
LogP7.00
Rot. Bonds5

About 4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one

4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one (PubChem CID 58585331) has the molecular formula C22H13Br2ClN2O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one
PubChem CID58585331
Molecular FormulaC22H13Br2ClN2O3
Molecular Weight548.62 g/mol
Exact Mass545.90
IUPAC Name4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one
SMILESO=c1c(Oc2ccc(Br)cc2)c(Oc2ccc(Br)cc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H13Br2ClN2O3/c23-14-1-9-18(10-2-14)29-20-13-26-27(17-7-5-16(25)6-8-17)22(28)21(20)30-19-11-3-15(24)4-12-19/h1-13H
InChIKeyYYIQDMWHQFPJIW-UHFFFAOYSA-N
XLogP7.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one?
The IUPAC name of 4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one (CID 58585331) is 4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one.
What is the SMILES notation for 4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one?
The canonical SMILES for 4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one is O=c1c(Oc2ccc(Br)cc2)c(Oc2ccc(Br)cc2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one?
The InChIKey is YYIQDMWHQFPJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Br2ClN2O3/c23-14-1-9-18(10-2-14)29-20-13-26-27(17-7-5-16(25)6-8-17)22(28)21(20)30-19-11-3-15(24)4-12-19/h1-13H.
What are the key properties of 4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one?
4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one has a molecular weight of 548.62 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one is sourced from PubChem (CID 58585331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).