[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

C21H21ClFNO4 — CID 7432871

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C21H21ClFNO4/c1-21(2,3)20(27)24-14-9-7-13(8-10-14)18(25)12-28-19(26)11-15-16(22)5-4-6-17(15)23/h4-10H,11-12H2,1-3H3,(H,24,27)
InChIKeyDWYALWCECZSTCD-UHFFFAOYSA-N
MW405.85 g/mol
LogP4.43
Rot. Bonds6

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 7432871) has the molecular formula C21H21ClFNO4 and a molecular weight of 405.85 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID7432871
Molecular FormulaC21H21ClFNO4
Molecular Weight405.85 g/mol
Exact Mass405.11
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C21H21ClFNO4/c1-21(2,3)20(27)24-14-9-7-13(8-10-14)18(25)12-28-19(26)11-15-16(22)5-4-6-17(15)23/h4-10H,11-12H2,1-3H3,(H,24,27)
InChIKeyDWYALWCECZSTCD-UHFFFAOYSA-N
XLogP4.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate
CID 7432891
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403659
N-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]phenyl]-2,2-dimethylpropanamide
CID 7432990
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718355
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718334
1-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 43337746
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 9485168
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7434203
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985013
2-(2-chloro-6-fluorophenyl)-N-[4-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 35332134
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7432714
ethyl 4-[[2-[2-(2,6-dichlorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7767309

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 7432871) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is DWYALWCECZSTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO4/c1-21(2,3)20(27)24-14-9-7-13(8-10-14)18(25)12-28-19(26)11-15-16(22)5-4-6-17(15)23/h4-10H,11-12H2,1-3H3,(H,24,27).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 405.85 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 7432871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).