ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate

C20H20F2N2O4 — CID 113133381

IUPACethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(=O)Nc2ccc(F)cc2F)C(C)=O)cc1
InChIInChI=1S/C20H20F2N2O4/c1-3-28-20(27)14-4-7-16(8-5-14)24(13(2)25)11-10-19(26)23-18-9-6-15(21)12-17(18)22/h4-9,12H,3,10-11H2,1-2H3,(H,23,26)
InChIKeyWUZZXHJZGUAVBP-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.52
Rot. Bonds7

About ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate

ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113133381) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate
PubChem CID113133381
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Nameethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(=O)Nc2ccc(F)cc2F)C(C)=O)cc1
InChIInChI=1S/C20H20F2N2O4/c1-3-28-20(27)14-4-7-16(8-5-14)24(13(2)25)11-10-19(26)23-18-9-6-15(21)12-17(18)22/h4-9,12H,3,10-11H2,1-2H3,(H,23,26)
InChIKeyWUZZXHJZGUAVBP-UHFFFAOYSA-N
XLogP3.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-4-ethylanilino)-N-(2,4-difluorophenyl)propanamide
CID 113125479
ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate
CID 113133362
methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate
CID 113131545
ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113133356
ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 113133389
3-(N-acetyl-3-methoxyanilino)-N-(2,4-difluorophenyl)propanamide
CID 113129022
3-[N-acetyl-3-(trifluoromethyl)anilino]-N-(2,4-difluorophenyl)propanamide
CID 113130502
2-(N-acetyl-4-ethylanilino)-N-(2,4-difluorophenyl)acetamide
CID 113169375
ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
CID 113133297
3-(N-acetyl-3-bromoanilino)-N-(2,4-difluorophenyl)propanamide
CID 113132672
ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113133372
3-(N-acetyl-2-methylanilino)-N-(2,4-difluorophenyl)propanamide
CID 113123700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate (CID 113133381) is ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccc(N(CCC(=O)Nc2ccc(F)cc2F)C(C)=O)cc1.
What is the InChIKey of ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is WUZZXHJZGUAVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-3-28-20(27)14-4-7-16(8-5-14)24(13(2)25)11-10-19(26)23-18-9-6-15(21)12-17(18)22/h4-9,12H,3,10-11H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate?
ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 390.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113133381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).