4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one

C17H13BrN2O3 — CID 1480667

IUPAC4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one
SMILESCOc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Br)cc1
InChIInChI=1S/C17H13BrN2O3/c1-22-13-7-9-14(10-8-13)23-15-11-19-20(17(21)16(15)18)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyQWURXOMVQVPBSF-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.80
Rot. Bonds4

About 4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one

4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one (PubChem CID 1480667) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is 4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one
PubChem CID1480667
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one
SMILESCOc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Br)cc1
InChIInChI=1S/C17H13BrN2O3/c1-22-13-7-9-14(10-8-13)23-15-11-19-20(17(21)16(15)18)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyQWURXOMVQVPBSF-UHFFFAOYSA-N
XLogP3.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one (CID 1480667) is 4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one is COc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Br)cc1.
What is the InChIKey of 4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one?
The InChIKey is QWURXOMVQVPBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-22-13-7-9-14(10-8-13)23-15-11-19-20(17(21)16(15)18)12-5-3-2-4-6-12/h2-11H,1H3.
What are the key properties of 4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one?
4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one has a molecular weight of 373.21 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-methoxyphenoxy)-2-phenylpyridazin-3-one is sourced from PubChem (CID 1480667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).