[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate

C21H21FN2O5 — CID 4288693

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN2O5/c1-13(21(28)24-18-9-7-17(8-10-18)23-14(2)25)29-20(27)12-11-19(26)15-3-5-16(22)6-4-15/h3-10,13H,11-12H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyHXTBEJVNAGGZOM-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.32
Rot. Bonds8

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 4288693) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID4288693
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN2O5/c1-13(21(28)24-18-9-7-17(8-10-18)23-14(2)25)29-20(27)12-11-19(26)15-3-5-16(22)6-4-15/h3-10,13H,11-12H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyHXTBEJVNAGGZOM-UHFFFAOYSA-N
XLogP3.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-p-Tolylcarbamoyl-butyric acid 1-methyl-2-oxo-2-phenyl-ethyl ester
CID 2901381
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2368139
[2-(4-Acetylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2380175
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2380295
[2-(4-Acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2386868
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 2416940
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2425033
[2-(2-Acetylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2511241
[2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl] cyclohexanecarboxylate
CID 8220578
[1-(3-Acetylanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24816587
1-(4-Fluoroanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979310
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 1690080

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 4288693) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is HXTBEJVNAGGZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-13(21(28)24-18-9-7-17(8-10-18)23-14(2)25)29-20(27)12-11-19(26)15-3-5-16(22)6-4-15/h3-10,13H,11-12H2,1-2H3,(H,23,25)(H,24,28).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 400.41 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 4288693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).