methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate

C19H20FNO3 — CID 167089437

IUPACmethyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(c1ccc(F)c(C)c1)c1c(C)cccc1C
InChIInChI=1S/C19H20FNO3/c1-12-6-5-7-13(2)19(12)21(17(22)11-18(23)24-4)15-8-9-16(20)14(3)10-15/h5-10H,11H2,1-4H3
InChIKeyYQNXOANIFSIIAB-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.98
Rot. Bonds4

About methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate

methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate (PubChem CID 167089437) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate
PubChem CID167089437
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Namemethyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(c1ccc(F)c(C)c1)c1c(C)cccc1C
InChIInChI=1S/C19H20FNO3/c1-12-6-5-7-13(2)19(12)21(17(22)11-18(23)24-4)15-8-9-16(20)14(3)10-15/h5-10H,11H2,1-4H3
InChIKeyYQNXOANIFSIIAB-UHFFFAOYSA-N
XLogP3.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.98
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-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-3-oxopropanoate
CID 167089429
methyl 4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoate
CID 115174602
3-(3-bromo-4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)anilino)-3-oxopropanoic acid
CID 172682875
methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate
CID 115232926
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
methyl 3-oxobutanoate;1,2,3-trifluorobenzene
CID 157368457
ethyl 2-[(4-fluoro-3-methylphenyl)carbamoylamino]acetate
CID 62813455
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036
ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate
CID 154456098
4-amino-N-(4-fluoro-3-methylphenyl)-N,2,2-trimethylbutanamide
CID 115156948
methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]acetate
CID 115233215

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate (CID 167089437) is methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate is COC(=O)CC(=O)N(c1ccc(F)c(C)c1)c1c(C)cccc1C.
What is the InChIKey of methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate?
The InChIKey is YQNXOANIFSIIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-12-6-5-7-13(2)19(12)21(17(22)11-18(23)24-4)15-8-9-16(20)14(3)10-15/h5-10H,11H2,1-4H3.
What are the key properties of methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate?
methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate has a molecular weight of 329.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-(2,6-dimethylphenyl)-4-fluoro-3-methylanilino)-3-oxopropanoate is sourced from PubChem (CID 167089437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).