[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C20H19ClFNO4 — CID 7764238

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C20H19ClFNO4/c1-12-9-13(2)20(16(21)10-12)23-18(25)11-27-19(26)8-7-17(24)14-3-5-15(22)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,25)
InChIKeyPSZPKNQQHZMWLF-UHFFFAOYSA-N
MW391.83 g/mol
LogP4.24
Rot. Bonds7

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 7764238) has the molecular formula C20H19ClFNO4 and a molecular weight of 391.83 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID7764238
Molecular FormulaC20H19ClFNO4
Molecular Weight391.83 g/mol
Exact Mass391.10
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C20H19ClFNO4/c1-12-9-13(2)20(16(21)10-12)23-18(25)11-27-19(26)8-7-17(24)14-3-5-15(22)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,25)
InChIKeyPSZPKNQQHZMWLF-UHFFFAOYSA-N
XLogP4.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7758956
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564457
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7542388
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189810
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139489
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764446
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7698746
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2435644
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579062
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564449
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967515

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 7764238) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is Cc1cc(C)c(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is PSZPKNQQHZMWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO4/c1-12-9-13(2)20(16(21)10-12)23-18(25)11-27-19(26)8-7-17(24)14-3-5-15(22)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,25).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 391.83 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7764238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).