[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate

C21H20BrNO5 — CID 55306348

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)CCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H20BrNO5/c1-13(24)16-4-3-5-18(12-16)23-21(27)14(2)28-20(26)11-10-19(25)15-6-8-17(22)9-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,23,27)
InChIKeyGVKVVFFXVJTLHS-UHFFFAOYSA-N
MW446.30 g/mol
LogP4.18
Rot. Bonds8

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 55306348) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
PubChem CID55306348
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)CCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C21H20BrNO5/c1-13(24)16-4-3-5-18(12-16)23-21(27)14(2)28-20(26)11-10-19(25)15-6-8-17(22)9-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,23,27)
InChIKeyGVKVVFFXVJTLHS-UHFFFAOYSA-N
XLogP4.18
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate with MolForge

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764174
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2458958
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 7132411
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227088
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951655
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9325873
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521332
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8609563
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate (CID 55306348) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)CCC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is GVKVVFFXVJTLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-13(24)16-4-3-5-18(12-16)23-21(27)14(2)28-20(26)11-10-19(25)15-6-8-17(22)9-7-15/h3-9,12,14H,10-11H2,1-2H3,(H,23,27).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 446.30 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 55306348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).