2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide

C18H16Cl2N2O4 — CID 54590276

IUPAC2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide
SMILESCC(=O)C(C(=O)Nc1ccc(Cl)cc1Cl)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16Cl2N2O4/c1-11(23)17(14(10-22(25)26)12-5-3-2-4-6-12)18(24)21-16-8-7-13(19)9-15(16)20/h2-9,14,17H,10H2,1H3,(H,21,24)
InChIKeyODTWHZOSORCBSC-UHFFFAOYSA-N
MW395.24 g/mol
LogP4.20
Rot. Bonds7

About 2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide

2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide (PubChem CID 54590276) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is 2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide.

Molecular Properties

Compound Name2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide
PubChem CID54590276
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC Name2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide
SMILESCC(=O)C(C(=O)Nc1ccc(Cl)cc1Cl)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16Cl2N2O4/c1-11(23)17(14(10-22(25)26)12-5-3-2-4-6-12)18(24)21-16-8-7-13(19)9-15(16)20/h2-9,14,17H,10H2,1H3,(H,21,24)
InChIKeyODTWHZOSORCBSC-UHFFFAOYSA-N
XLogP4.20
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
1-(2,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 4586942
3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
CID 102494136
N-(2-acetamido-4-chlorophenyl)-2-hydroxy-2-phenylacetamide
CID 111446363
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
1-benzhydryl-3-(2,4-dichlorophenyl)-1-[(E)-2-methyl-3-phenylprop-2-enyl]urea
CID 42709927
3-[acetyl(1-phenylethyl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 113119048
(2S)-2-amino-N-(4-chloro-2-nitrophenyl)-2-phenylacetamide
CID 104897258
(3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide
CID 46868155
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
N-(2,4-dichlorophenyl)-2,2-diphenoxyacetamide
CID 23964334

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide?
The IUPAC name of 2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide (CID 54590276) is 2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide.
What is the SMILES notation for 2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide?
The canonical SMILES for 2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide is CC(=O)C(C(=O)Nc1ccc(Cl)cc1Cl)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide?
The InChIKey is ODTWHZOSORCBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c1-11(23)17(14(10-22(25)26)12-5-3-2-4-6-12)18(24)21-16-8-7-13(19)9-15(16)20/h2-9,14,17H,10H2,1H3,(H,21,24).
What are the key properties of 2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide?
2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide has a molecular weight of 395.24 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide is sourced from PubChem (CID 54590276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).