[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate

C20H19NO4 — CID 3318249

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C20H19NO4/c1-14(22)17-9-11-18(12-10-17)21-20(24)15(2)25-19(23)13-8-16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,21,24)
InChIKeyZMZPSZSPLJZNEI-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.47
Rot. Bonds6

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate (PubChem CID 3318249) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
PubChem CID3318249
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C20H19NO4/c1-14(22)17-9-11-18(12-10-17)21-20(24)15(2)25-19(23)13-8-16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,21,24)
InChIKeyZMZPSZSPLJZNEI-UHFFFAOYSA-N
XLogP3.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786854
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7853061
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780567
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylprop-2-enoate
CID 71953149
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(4-methylphenyl)prop-2-enoate
CID 3266177
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723882
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate (CID 3318249) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The InChIKey is ZMZPSZSPLJZNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-14(22)17-9-11-18(12-10-17)21-20(24)15(2)25-19(23)13-8-16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,21,24).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate has a molecular weight of 337.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 3318249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).