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

C21H25BrClNO2 — CID 19205871

IUPAC4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
SMILESCc1cc(OCCCC(=O)Nc2ccccc2C(C)C)c(Br)c(C)c1Cl
InChIInChI=1S/C21H25BrClNO2/c1-13(2)16-8-5-6-9-17(16)24-19(25)10-7-11-26-18-12-14(3)21(23)15(4)20(18)22/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,24,25)
InChIKeyLRDDQXWNDGWZSN-UHFFFAOYSA-N
MW438.79 g/mol
LogP6.64
Rot. Bonds7

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

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide (PubChem CID 19205871) has the molecular formula C21H25BrClNO2 and a molecular weight of 438.79 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
PubChem CID19205871
Molecular FormulaC21H25BrClNO2
Molecular Weight438.79 g/mol
Exact Mass437.08
IUPAC Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
SMILESCc1cc(OCCCC(=O)Nc2ccccc2C(C)C)c(Br)c(C)c1Cl
InChIInChI=1S/C21H25BrClNO2/c1-13(2)16-8-5-6-9-17(16)24-19(25)10-7-11-26-18-12-14(3)21(23)15(4)20(18)22/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,24,25)
InChIKeyLRDDQXWNDGWZSN-UHFFFAOYSA-N
XLogP6.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.79
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19190902
N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205916
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 19205848
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-chloro-3,5-dimethylphenoxy)butanamide
CID 19205996
3-(2,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 26290770
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 19206004
4-(3-methylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19173643
5-chloro-N-(2-propan-2-ylphenyl)pentanamide
CID 28727835
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
CID 19205971
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-cyclododecylbutanamide
CID 19205855

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide?
The IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide (CID 19205871) is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide?
The canonical SMILES for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide is Cc1cc(OCCCC(=O)Nc2ccccc2C(C)C)c(Br)c(C)c1Cl.
What is the InChIKey of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide?
The InChIKey is LRDDQXWNDGWZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClNO2/c1-13(2)16-8-5-6-9-17(16)24-19(25)10-7-11-26-18-12-14(3)21(23)15(4)20(18)22/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,24,25).
What are the key properties of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide?
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide has a molecular weight of 438.79 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 19205871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).