4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid

C16H13ClN2O5 — CID 5163031

IUPAC4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
SMILESO=C(CC(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)
InChIKeyPBHIBVXXJCVTPO-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.39
Rot. Bonds7

About 4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid

4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid (PubChem CID 5163031) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
PubChem CID5163031
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
SMILESO=C(CC(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)
InChIKeyPBHIBVXXJCVTPO-UHFFFAOYSA-N
XLogP3.39
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 678326
(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate
CID 6920439
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
2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 11747938
1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592484
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid (CID 5163031) is 4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid is O=C(CC(Nc1cccc([N+](=O)[O-])c1)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid?
The InChIKey is PBHIBVXXJCVTPO-UHFFFAOYSA-N. 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).
What are the key properties of 4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid?
4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid has a molecular weight of 348.74 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 5163031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).