4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one

C20H18BrFN2O3 — CID 138487517

IUPAC4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one
SMILESCOc1ccc(Cn2nc(C)cc(Oc3ccc(Br)c(F)c3C)c2=O)cc1
InChIInChI=1S/C20H18BrFN2O3/c1-12-10-18(27-17-9-8-16(21)19(22)13(17)2)20(25)24(23-12)11-14-4-6-15(26-3)7-5-14/h4-10H,11H2,1-3H3
InChIKeyYZDAMDLWPAXQDF-UHFFFAOYSA-N
MW433.28 g/mol
LogP4.61
Rot. Bonds5

About 4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one

4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one (PubChem CID 138487517) has the molecular formula C20H18BrFN2O3 and a molecular weight of 433.28 g/mol. Its IUPAC name is 4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one
PubChem CID138487517
Molecular FormulaC20H18BrFN2O3
Molecular Weight433.28 g/mol
Exact Mass432.05
IUPAC Name4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one
SMILESCOc1ccc(Cn2nc(C)cc(Oc3ccc(Br)c(F)c3C)c2=O)cc1
InChIInChI=1S/C20H18BrFN2O3/c1-12-10-18(27-17-9-8-16(21)19(22)13(17)2)20(25)24(23-12)11-14-4-6-15(26-3)7-5-14/h4-10H,11H2,1-3H3
InChIKeyYZDAMDLWPAXQDF-UHFFFAOYSA-N
XLogP4.61
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,6-difluoro-4-iodophenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one
CID 138487436
methyl 3-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxopyridazin-4-yl]oxybenzoate
CID 138487716
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
4-amino-6-chloro-5-iodo-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 168896400
[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate
CID 44537804
6-bromo-2-[(4-methoxyphenyl)methyl]-4-(trifluoromethoxy)phthalazin-1-one
CID 162731856
2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid
CID 86715219
4-(4-fluorophenyl)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 86715312
5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one
CID 46930441
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 5300709
5-bromo-8-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 168877714
methyl 6-chloro-2-[(4-methoxyphenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 171648200

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The IUPAC name of 4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one (CID 138487517) is 4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one is COc1ccc(Cn2nc(C)cc(Oc3ccc(Br)c(F)c3C)c2=O)cc1.
What is the InChIKey of 4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
The InChIKey is YZDAMDLWPAXQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O3/c1-12-10-18(27-17-9-8-16(21)19(22)13(17)2)20(25)24(23-12)11-14-4-6-15(26-3)7-5-14/h4-10H,11H2,1-3H3.
What are the key properties of 4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one?
4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one has a molecular weight of 433.28 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluoro-2-methylphenoxy)-2-[(4-methoxyphenyl)methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 138487517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).