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

C20H21BrClNO3 — CID 19205996

IUPACN-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
SMILESCC(=O)c1ccc(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2Br)cc1
InChIInChI=1S/C20H21BrClNO3/c1-12-11-17(19(21)13(2)20(12)22)26-10-4-5-18(25)23-16-8-6-15(7-9-16)14(3)24/h6-9,11H,4-5,10H2,1-3H3,(H,23,25)
InChIKeyCVYTUOWMELLRJU-UHFFFAOYSA-N
MW438.75 g/mol
LogP5.72
Rot. Bonds7

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

N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide (PubChem CID 19205996) has the molecular formula C20H21BrClNO3 and a molecular weight of 438.75 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
PubChem CID19205996
Molecular FormulaC20H21BrClNO3
Molecular Weight438.75 g/mol
Exact Mass437.04
IUPAC NameN-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
SMILESCC(=O)c1ccc(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2Br)cc1
InChIInChI=1S/C20H21BrClNO3/c1-12-11-17(19(21)13(2)20(12)22)26-10-4-5-18(25)23-16-8-6-15(7-9-16)14(3)24/h6-9,11H,4-5,10H2,1-3H3,(H,23,25)
InChIKeyCVYTUOWMELLRJU-UHFFFAOYSA-N
XLogP5.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
CID 19205971
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 19205989
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19205871
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 19205848
N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205916
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide
CID 19205855
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19205951
N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206321
4-(4-acetyl-2-methoxyphenoxy)-N-(3-bromo-4-methylphenyl)butanamide
CID 55738606
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 19206004
4-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]benzamide
CID 19191093
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide?
The IUPAC name of N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide (CID 19205996) is N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide?
The canonical SMILES for N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide is CC(=O)c1ccc(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2Br)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide?
The InChIKey is CVYTUOWMELLRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO3/c1-12-11-17(19(21)13(2)20(12)22)26-10-4-5-18(25)23-16-8-6-15(7-9-16)14(3)24/h6-9,11H,4-5,10H2,1-3H3,(H,23,25).
What are the key properties of N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide?
N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide has a molecular weight of 438.75 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide is sourced from PubChem (CID 19205996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).