[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

C21H21ClFNO4 — CID 55358131

IUPAC[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1Cl)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H21ClFNO4/c1-12(28-19(26)16-10-7-14(23)11-17(16)22)18(25)13-5-8-15(9-6-13)24-20(27)21(2,3)4/h5-12H,1-4H3,(H,24,27)
InChIKeyJPVHOAFJMXTKAF-UHFFFAOYSA-N
MW405.85 g/mol
LogP4.89
Rot. Bonds5

About [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate

[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (PubChem CID 55358131) has the molecular formula C21H21ClFNO4 and a molecular weight of 405.85 g/mol. Its IUPAC name is [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
PubChem CID55358131
Molecular FormulaC21H21ClFNO4
Molecular Weight405.85 g/mol
Exact Mass405.11
IUPAC Name[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1Cl)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H21ClFNO4/c1-12(28-19(26)16-10-7-14(23)11-17(16)22)18(25)13-5-8-15(9-6-13)24-20(27)21(2,3)4/h5-12H,1-4H3,(H,24,27)
InChIKeyJPVHOAFJMXTKAF-UHFFFAOYSA-N
XLogP4.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate with MolForge

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570057
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825943
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
CID 55402603
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570251
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 5-fluoro-2-methoxybenzoate
CID 31221524
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825887
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55357658
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529443
methyl 4-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 6469488
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55356243

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate (CID 55358131) is [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate is CC(OC(=O)c1ccc(F)cc1Cl)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
The InChIKey is JPVHOAFJMXTKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO4/c1-12(28-19(26)16-10-7-14(23)11-17(16)22)18(25)13-5-8-15(9-6-13)24-20(27)21(2,3)4/h5-12H,1-4H3,(H,24,27).
What are the key properties of [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate?
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate has a molecular weight of 405.85 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 55358131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).