2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide

C16H14ClN3O6 — CID 4158916

IUPAC2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O6/c1-9-7-11(17)3-6-15(9)26-10(2)16(21)18-13-5-4-12(19(22)23)8-14(13)20(24)25/h3-8,10H,1-2H3,(H,18,21)
InChIKeyKUPRZPOIHVRAFQ-UHFFFAOYSA-N
MW379.76 g/mol
LogP3.87
Rot. Bonds6

About 2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide

2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide (PubChem CID 4158916) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide
PubChem CID4158916
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide
SMILESCc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O6/c1-9-7-11(17)3-6-15(9)26-10(2)16(21)18-13-5-4-12(19(22)23)8-14(13)20(24)25/h3-8,10H,1-2H3,(H,18,21)
InChIKeyKUPRZPOIHVRAFQ-UHFFFAOYSA-N
XLogP3.87
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 53.87
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

(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
CID 7082956
2-(2,4-dichlorophenoxy)-N-(2,4-dinitrophenyl)propanamide
CID 5226893
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7409517
(2S)-2-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
CID 7278991
(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7990835
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 1293039
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 7865912
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
2-(4-chloro-2-methylphenoxy)-N-(2,4-dimethylphenyl)propanamide
CID 2788084
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 1371714
2-(2-bromo-4-chlorophenoxy)-N-(2-chloro-5-nitrophenyl)propanamide
CID 3950317

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide (CID 4158916) is 2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide is Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide?
The InChIKey is KUPRZPOIHVRAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6/c1-9-7-11(17)3-6-15(9)26-10(2)16(21)18-13-5-4-12(19(22)23)8-14(13)20(24)25/h3-8,10H,1-2H3,(H,18,21).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide?
2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide has a molecular weight of 379.76 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(2,4-dinitrophenyl)propanamide is sourced from PubChem (CID 4158916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).