2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one

C19H14BrFN2O3 — CID 75366514

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)c3ccc(Br)cc3)n2)c(F)c1
InChIInChI=1S/C19H14BrFN2O3/c1-26-14-6-7-15(16(21)10-14)17-8-9-19(25)23(22-17)11-18(24)12-2-4-13(20)5-3-12/h2-10H,11H2,1H3
InChIKeyXOGUGMUVEIUPEP-UHFFFAOYSA-N
MW417.23 g/mol
LogP3.70
Rot. Bonds5

About 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one

2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one (PubChem CID 75366514) has the molecular formula C19H14BrFN2O3 and a molecular weight of 417.23 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one
PubChem CID75366514
Molecular FormulaC19H14BrFN2O3
Molecular Weight417.23 g/mol
Exact Mass416.02
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)c3ccc(Br)cc3)n2)c(F)c1
InChIInChI=1S/C19H14BrFN2O3/c1-26-14-6-7-15(16(21)10-14)17-8-9-19(25)23(22-17)11-18(24)12-2-4-13(20)5-3-12/h2-10H,11H2,1H3
InChIKeyXOGUGMUVEIUPEP-UHFFFAOYSA-N
XLogP3.70
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one (CID 75366514) is 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one is COc1ccc(-c2ccc(=O)n(CC(=O)c3ccc(Br)cc3)n2)c(F)c1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one?
The InChIKey is XOGUGMUVEIUPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O3/c1-26-14-6-7-15(16(21)10-14)17-8-9-19(25)23(22-17)11-18(24)12-2-4-13(20)5-3-12/h2-10H,11H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one?
2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one has a molecular weight of 417.23 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]-6-(2-fluoro-4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 75366514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).