(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate

C16H12ClN2O5- — CID 6920439

IUPAC(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(C[C@H](Nc1cccc([N+](=O)[O-])c1)C(=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O5/c17-11-6-4-10(5-7-11)15(20)9-14(16(21)22)18-12-2-1-3-13(8-12)19(23)24/h1-8,14,18H,9H2,(H,21,22)/p-1/t14-/m0/s1
InChIKeyPBHIBVXXJCVTPO-AWEZNQCLSA-M
MW347.73 g/mol
LogP2.05
Rot. Bonds7

About (2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate

(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate (PubChem CID 6920439) has the molecular formula C16H12ClN2O5- and a molecular weight of 347.73 g/mol. Its IUPAC name is (2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate
PubChem CID6920439
Molecular FormulaC16H12ClN2O5-
Molecular Weight347.73 g/mol
Exact Mass347.04
IUPAC Name(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(C[C@H](Nc1cccc([N+](=O)[O-])c1)C(=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O5/c17-11-6-4-10(5-7-11)15(20)9-14(16(21)22)18-12-2-1-3-13(8-12)19(23)24/h1-8,14,18H,9H2,(H,21,22)/p-1/t14-/m0/s1
InChIKeyPBHIBVXXJCVTPO-AWEZNQCLSA-M
XLogP2.05
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 5163031
(2R)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 678326
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-chloroanilino)-4-oxo-4-phenylbutanoate
CID 2933351
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
(2S)-2-anilino-4-oxo-4-phenylbutanoate
CID 7085378
1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592484
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
2-(2,4-dichloroanilino)-4-oxo-4-phenylbutanoate
CID 78468136

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate (CID 6920439) is (2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate is O=C(C[C@H](Nc1cccc([N+](=O)[O-])c1)C(=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of (2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate?
The InChIKey is PBHIBVXXJCVTPO-AWEZNQCLSA-M. The full InChI is InChI=1S/C16H13ClN2O5/c17-11-6-4-10(5-7-11)15(20)9-14(16(21)22)18-12-2-1-3-13(8-12)19(23)24/h1-8,14,18H,9H2,(H,21,22)/p-1/t14-/m0/s1.
What are the key properties of (2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate?
(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate has a molecular weight of 347.73 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 6920439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).