N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide

C22H17Cl2N3O5 — CID 3920071

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)C(C(=O)c1cccc([N+](=O)[O-])c1)n1ccccc1=O
InChIInChI=1S/C22H17Cl2N3O5/c23-16-8-7-14(18(24)13-16)9-10-25-22(30)20(26-11-2-1-6-19(26)28)21(29)15-4-3-5-17(12-15)27(31)32/h1-8,11-13,20H,9-10H2,(H,25,30)
InChIKeyWOMJYLHQBILWLF-UHFFFAOYSA-N
MW474.30 g/mol
LogP3.85
Rot. Bonds8

About N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide

N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide (PubChem CID 3920071) has the molecular formula C22H17Cl2N3O5 and a molecular weight of 474.30 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
PubChem CID3920071
Molecular FormulaC22H17Cl2N3O5
Molecular Weight474.30 g/mol
Exact Mass473.05
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)C(C(=O)c1cccc([N+](=O)[O-])c1)n1ccccc1=O
InChIInChI=1S/C22H17Cl2N3O5/c23-16-8-7-14(18(24)13-16)9-10-25-22(30)20(26-11-2-1-6-19(26)28)21(29)15-4-3-5-17(12-15)27(31)32/h1-8,11-13,20H,9-10H2,(H,25,30)
InChIKeyWOMJYLHQBILWLF-UHFFFAOYSA-N
XLogP3.85
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(2,4-dichlorophenyl)-1-(3-nitrophenyl)butan-1-one
CID 157234645
1-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)-3-piperidin-1-ylpropane-1,3-dione
CID 3160489
1-(4-methylpiperidin-1-yl)-3-(3-nitrophenyl)-2-(2-oxo-1-pyridinyl)propane-1,3-dione
CID 51361843
(2R)-2-(5-chloro-2-oxo-1-pyridinyl)-N-cyclohexyl-3-(3-nitrophenyl)-3-oxopropanamide
CID 7279155
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
(2S)-N-benzyl-2-(5-chloro-2-oxo-1-pyridinyl)-N-methyl-3-(3-nitrophenyl)-3-oxopropanamide
CID 41201131
N-[1-[2-(3-chlorophenyl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78792128
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9417663
N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9269435
N-[2-(2,4-dichlorophenyl)ethyl]-2,6-dihydroxybenzamide
CID 103890168
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684
N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9246410

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide (CID 3920071) is N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide is O=C(NCCc1ccc(Cl)cc1Cl)C(C(=O)c1cccc([N+](=O)[O-])c1)n1ccccc1=O.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide?
The InChIKey is WOMJYLHQBILWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O5/c23-16-8-7-14(18(24)13-16)9-10-25-22(30)20(26-11-2-1-6-19(26)28)21(29)15-4-3-5-17(12-15)27(31)32/h1-8,11-13,20H,9-10H2,(H,25,30).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide?
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide has a molecular weight of 474.30 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-nitrophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide is sourced from PubChem (CID 3920071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).