2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide

C18H18Cl2N2O6 — CID 70560532

IUPAC2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Oc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18Cl2N2O6/c1-11(18(23)21-7-8-26-2)27-17-10-13(4-5-15(17)22(24)25)28-16-6-3-12(19)9-14(16)20/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)
InChIKeyDNCCGYYCLVCDCA-UHFFFAOYSA-N
MW429.26 g/mol
LogP4.22
Rot. Bonds9

About 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide

2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide (PubChem CID 70560532) has the molecular formula C18H18Cl2N2O6 and a molecular weight of 429.26 g/mol. Its IUPAC name is 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide
PubChem CID70560532
Molecular FormulaC18H18Cl2N2O6
Molecular Weight429.26 g/mol
Exact Mass428.05
IUPAC Name2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Oc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18Cl2N2O6/c1-11(18(23)21-7-8-26-2)27-17-10-13(4-5-15(17)22(24)25)28-16-6-3-12(19)9-14(16)20/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)
InChIKeyDNCCGYYCLVCDCA-UHFFFAOYSA-N
XLogP4.22
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide
CID 88666214
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
2-(2,2-dichloroethenoxy)-4-(2,4-dichlorophenoxy)-1-nitrobenzene
CID 71395855
5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline
CID 88685260
2-(2,4-dichlorophenoxy)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 3120270
[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862378
ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57105797
(2S)-2-(2-formyl-4-nitrophenoxy)-N-(2-methoxyethyl)propanamide
CID 8733172
2-(3-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 78977364
2,4-dichloro-N'-[(2R)-2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 9206008
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide (CID 70560532) is 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)Oc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide?
The InChIKey is DNCCGYYCLVCDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O6/c1-11(18(23)21-7-8-26-2)27-17-10-13(4-5-15(17)22(24)25)28-16-6-3-12(19)9-14(16)20/h3-6,9-11H,7-8H2,1-2H3,(H,21,23).
What are the key properties of 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide?
2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide has a molecular weight of 429.26 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 70560532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).