[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate

C24H27F2NO5 — CID 46622273

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C24H27F2NO5/c1-3-4-5-15-31-18-11-9-17(10-12-18)21(28)13-14-22(29)32-16(2)24(30)27-23-19(25)7-6-8-20(23)26/h6-12,16H,3-5,13-15H2,1-2H3,(H,27,30)
InChIKeyGUMSNVPFYMIPSN-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.07
Rot. Bonds12

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 46622273) has the molecular formula C24H27F2NO5 and a molecular weight of 447.48 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID46622273
Molecular FormulaC24H27F2NO5
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C24H27F2NO5/c1-3-4-5-15-31-18-11-9-17(10-12-18)21(28)13-14-22(29)32-16(2)24(30)27-23-19(25)7-6-8-20(23)26/h6-12,16H,3-5,13-15H2,1-2H3,(H,27,30)
InChIKeyGUMSNVPFYMIPSN-UHFFFAOYSA-N
XLogP5.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16503892
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189737
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 8740916
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 29433528
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 8570061
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8741178
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 8742945
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 8850905
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42966217
(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate
CID 5078511
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133115
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 46622273) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2c(F)cccc2F)cc1.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is GUMSNVPFYMIPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO5/c1-3-4-5-15-31-18-11-9-17(10-12-18)21(28)13-14-22(29)32-16(2)24(30)27-23-19(25)7-6-8-20(23)26/h6-12,16H,3-5,13-15H2,1-2H3,(H,27,30).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 447.48 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 46622273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).