[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate

C24H19ClN2O6 — CID 2933351

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)C(CC(=O)c1ccccc1)Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H19ClN2O6/c25-18-9-11-19(12-10-18)26-21(14-22(28)16-5-2-1-3-6-16)24(30)33-15-23(29)17-7-4-8-20(13-17)27(31)32/h1-13,21,26H,14-15H2
InChIKeyAUNLCDKCAXZHAK-UHFFFAOYSA-N
MW466.88 g/mol
LogP4.73
Rot. Bonds10

About [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate

[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate (PubChem CID 2933351) has the molecular formula C24H19ClN2O6 and a molecular weight of 466.88 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
PubChem CID2933351
Molecular FormulaC24H19ClN2O6
Molecular Weight466.88 g/mol
Exact Mass466.09
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
SMILESO=C(COC(=O)C(CC(=O)c1ccccc1)Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H19ClN2O6/c25-18-9-11-19(12-10-18)26-21(14-22(28)16-5-2-1-3-6-16)24(30)33-15-23(29)17-7-4-8-20(13-17)27(31)32/h1-13,21,26H,14-15H2
InChIKeyAUNLCDKCAXZHAK-UHFFFAOYSA-N
XLogP4.73
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] (2S)-2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 41039155
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 41039141
4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 5163031
(2R)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 678326
(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate
CID 6920439
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 2277367
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 41039145
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate (CID 2933351) is [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate is O=C(COC(=O)C(CC(=O)c1ccccc1)Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate?
The InChIKey is AUNLCDKCAXZHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O6/c25-18-9-11-19(12-10-18)26-21(14-22(28)16-5-2-1-3-6-16)24(30)33-15-23(29)17-7-4-8-20(13-17)27(31)32/h1-13,21,26H,14-15H2.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate?
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate has a molecular weight of 466.88 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 2933351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).