methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate

C18H17BrFNO3 — CID 167089429

IUPACmethyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(c1ccc(F)c(Br)c1)c1c(C)cccc1C
InChIInChI=1S/C18H17BrFNO3/c1-11-5-4-6-12(2)18(11)21(16(22)10-17(23)24-3)13-7-8-15(20)14(19)9-13/h4-9H,10H2,1-3H3
InChIKeyOYAARIBKVDQCFY-UHFFFAOYSA-N
MW394.24 g/mol
LogP4.43
Rot. Bonds4

About methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate

methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate (PubChem CID 167089429) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate
PubChem CID167089429
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Namemethyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(c1ccc(F)c(Br)c1)c1c(C)cccc1C
InChIInChI=1S/C18H17BrFNO3/c1-11-5-4-6-12(2)18(11)21(16(22)10-17(23)24-3)13-7-8-15(20)14(19)9-13/h4-9H,10H2,1-3H3
InChIKeyOYAARIBKVDQCFY-UHFFFAOYSA-N
XLogP4.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate
CID 167089437
3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid
CID 172682875
methyl 2-[(3-bromo-4-fluorobenzoyl)-methylamino]acetate
CID 103706657
methyl 2-[(3-bromo-4-fluorophenyl)methyl-methylamino]acetate
CID 61067990
methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate
CID 115174602
3-bromo-N-(2,6-dimethylphenyl)-4-fluorobenzamide
CID 103714167
ethyl 3-(3-bromo-4-fluorophenyl)-3-(dimethylamino)propanoate
CID 64541807
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
methyl 3-oxobutanoate;1,2,3-trifluorobenzene
CID 157368457
3-bromo-4-fluoro-N-methyl-N-(3-methylphenyl)benzamide
CID 113244776
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
methyl 2-(3-bromo-6-fluoro-2-methylphenyl)acetate
CID 131455080

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate (CID 167089429) is methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate is COC(=O)CC(=O)N(c1ccc(F)c(Br)c1)c1c(C)cccc1C.
What is the InChIKey of methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate?
The InChIKey is OYAARIBKVDQCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-11-5-4-6-12(2)18(11)21(16(22)10-17(23)24-3)13-7-8-15(20)14(19)9-13/h4-9H,10H2,1-3H3.
What are the key properties of methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate?
methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate has a molecular weight of 394.24 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate is sourced from PubChem (CID 167089429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).