[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate

C21H18ClN3O4 — CID 3971972

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C#N)=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O4/c1-13(20(27)25-19-9-7-18(8-10-19)24-14(2)26)29-21(28)16(12-23)11-15-3-5-17(22)6-4-15/h3-11,13H,1-2H3,(H,24,26)(H,25,27)
InChIKeyPUWMKWRPTFBHCL-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.78
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate (PubChem CID 3971972) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate
PubChem CID3971972
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C#N)=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O4/c1-13(20(27)25-19-9-7-18(8-10-19)24-14(2)26)29-21(28)16(12-23)11-15-3-5-17(22)6-4-15/h3-11,13H,1-2H3,(H,24,26)(H,25,27)
InChIKeyPUWMKWRPTFBHCL-UHFFFAOYSA-N
XLogP3.78
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990462
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581416
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537471
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739596
[2-(4-chloroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580872
[1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18224609
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740205
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740210
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739533
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739606
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739573
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8740135

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate (CID 3971972) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C(C#N)=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
The InChIKey is PUWMKWRPTFBHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-13(20(27)25-19-9-7-18(8-10-19)24-14(2)26)29-21(28)16(12-23)11-15-3-5-17(22)6-4-15/h3-11,13H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate has a molecular weight of 411.85 g/mol, XLogP of 3.78, 6 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] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 3971972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).