ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate

C24H22ClNO3 — CID 71516313

IUPACethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)(C(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H22ClNO3/c1-2-29-23(28)24(19-11-7-4-8-12-19,17-18-9-5-3-6-10-18)22(27)26-21-15-13-20(25)14-16-21/h3-16H,2,17H2,1H3,(H,26,27)
InChIKeyKZMYDCRIVZLGEA-UHFFFAOYSA-N
MW407.90 g/mol
LogP5.02
Rot. Bonds7

About ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate

ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate (PubChem CID 71516313) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
PubChem CID71516313
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Nameethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)(C(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C24H22ClNO3/c1-2-29-23(28)24(19-11-7-4-8-12-19,17-18-9-5-3-6-10-18)22(27)26-21-15-13-20(25)14-16-21/h3-16H,2,17H2,1H3,(H,26,27)
InChIKeyKZMYDCRIVZLGEA-UHFFFAOYSA-N
XLogP5.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2,2-diphenylpropanamide
CID 100781828
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl 3-(4-methoxyanilino)-3-oxo-2,2-diphenylpropanoate
CID 71516178
ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277
2-benzyl-N-(4-methoxyphenyl)-2,3-diphenylpropanamide
CID 100782798
ethyl 2-methyl-2-(phenylcarbamoyl)butanoate
CID 142008434
2-(4-chlorophenyl)-2-ethoxycarbonylhex-4-ynoic acid
CID 103974770
(2E)-N'-(4-chlorophenyl)-2-[dimethylamino(ethoxy)methylidene]-N-phenylpropanediamide
CID 134921217
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974766
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate?
The IUPAC name of ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate (CID 71516313) is ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate?
The canonical SMILES for ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)(C(=O)Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate?
The InChIKey is KZMYDCRIVZLGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-2-29-23(28)24(19-11-7-4-8-12-19,17-18-9-5-3-6-10-18)22(27)26-21-15-13-20(25)14-16-21/h3-16H,2,17H2,1H3,(H,26,27).
What are the key properties of ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate?
ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate has a molecular weight of 407.90 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 71516313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).