2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid

C17H15ClN2O5 — CID 3874172

IUPAC2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccc(Cl)cc1)C(=O)O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O5/c18-13-3-1-11(2-4-13)9-12(17(22)23)10-16(21)19-14-5-7-15(8-6-14)20(24)25/h1-8,12H,9-10H2,(H,19,21)(H,22,23)
InChIKeyYKHSFKYHHLUMCK-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.52
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid

2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid (PubChem CID 3874172) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
PubChem CID3874172
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccc(Cl)cc1)C(=O)O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN2O5/c18-13-3-1-11(2-4-13)9-12(17(22)23)10-16(21)19-14-5-7-15(8-6-14)20(24)25/h1-8,12H,9-10H2,(H,19,21)(H,22,23)
InChIKeyYKHSFKYHHLUMCK-UHFFFAOYSA-N
XLogP3.52
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7446194
(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7728615
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
3-[[2-amino-1-(4-chlorophenyl)-2-oxoethyl]amino]-N-(4-nitrophenyl)butanamide
CID 154786229
3-(4-chlorophenyl)sulfonyl-N-(4-nitrophenyl)propanamide
CID 7254314
(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate
CID 7408380
3-(3,5-dichlorophenyl)-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 154805254
4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 23819736
N-[4-(hydroxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 64793021

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid (CID 3874172) is 2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid is O=C(CC(Cc1ccc(Cl)cc1)C(=O)O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
The InChIKey is YKHSFKYHHLUMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c18-13-3-1-11(2-4-13)9-12(17(22)23)10-16(21)19-14-5-7-15(8-6-14)20(24)25/h1-8,12H,9-10H2,(H,19,21)(H,22,23).
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid has a molecular weight of 362.77 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3874172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).