4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide

C19H20BrClN2O5 — CID 19206004

IUPAC4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1cc(C)c(Cl)c(C)c1Br
InChIInChI=1S/C19H20BrClN2O5/c1-11-9-16(18(20)12(2)19(11)21)28-8-4-5-17(24)22-14-10-13(23(25)26)6-7-15(14)27-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,24)
InChIKeyDQGNEQMIXGMWDK-UHFFFAOYSA-N
MW471.74 g/mol
LogP5.43
Rot. Bonds8

About 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide (PubChem CID 19206004) has the molecular formula C19H20BrClN2O5 and a molecular weight of 471.74 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
PubChem CID19206004
Molecular FormulaC19H20BrClN2O5
Molecular Weight471.74 g/mol
Exact Mass470.02
IUPAC Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1cc(C)c(Cl)c(C)c1Br
InChIInChI=1S/C19H20BrClN2O5/c1-11-9-16(18(20)12(2)19(11)21)28-8-4-5-17(24)22-14-10-13(23(25)26)6-7-15(14)27-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,24)
InChIKeyDQGNEQMIXGMWDK-UHFFFAOYSA-N
XLogP5.43
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.74
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2-methoxy-5-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181026
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19202538
ethyl 4-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-5-chloro-2-methoxybenzoate
CID 19229058
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19205871
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
6-chloro-N-(5-nitro-2-propoxyphenyl)hexanamide
CID 70586700
4-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)butanamide
CID 2843072
N-(5-nitro-2-propoxyphenyl)decanamide
CID 23276615
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 19205915
N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205996
4-(5-chloro-2-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxobutanamide
CID 108797085
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 19203124

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide?
The IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide (CID 19206004) is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide?
The canonical SMILES for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CCCOc1cc(C)c(Cl)c(C)c1Br.
What is the InChIKey of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide?
The InChIKey is DQGNEQMIXGMWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O5/c1-11-9-16(18(20)12(2)19(11)21)28-8-4-5-17(24)22-14-10-13(23(25)26)6-7-15(14)27-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,24).
What are the key properties of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide?
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide has a molecular weight of 471.74 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide is sourced from PubChem (CID 19206004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).