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

C24H37BrClNO2 — CID 19205855

IUPAC4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide
SMILESCc1cc(OCCCC(=O)NC2CCCCCCCCCCC2)c(Br)c(C)c1Cl
InChIInChI=1S/C24H37BrClNO2/c1-18-17-21(23(25)19(2)24(18)26)29-16-12-15-22(28)27-20-13-10-8-6-4-3-5-7-9-11-14-20/h17,20H,3-16H2,1-2H3,(H,27,28)
InChIKeyGTEXIAXLIIEIBL-UHFFFAOYSA-N
MW486.92 g/mol
LogP7.67
Rot. Bonds6

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

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide (PubChem CID 19205855) has the molecular formula C24H37BrClNO2 and a molecular weight of 486.92 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide
PubChem CID19205855
Molecular FormulaC24H37BrClNO2
Molecular Weight486.92 g/mol
Exact Mass485.17
IUPAC Name4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide
SMILESCc1cc(OCCCC(=O)NC2CCCCCCCCCCC2)c(Br)c(C)c1Cl
InChIInChI=1S/C24H37BrClNO2/c1-18-17-21(23(25)19(2)24(18)26)29-16-12-15-22(28)27-20-13-10-8-6-4-3-5-7-9-11-14-20/h17,20H,3-16H2,1-2H3,(H,27,28)
InChIKeyGTEXIAXLIIEIBL-UHFFFAOYSA-N
XLogP7.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 57.67
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

2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclohexylacetamide
CID 19201338
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
CID 19205856
4-(4-chloro-2-methylphenoxy)-N-cycloheptylbutanamide
CID 4248767
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 19205848
N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205996
N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205916
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
CID 19205971
4-(2-bromo-4-ethylphenoxy)-N-cyclohexylbutanamide
CID 19201332
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-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19205951
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 19205915
(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206077

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide?
The IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide (CID 19205855) is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide.
What is the SMILES notation for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide?
The canonical SMILES for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide is Cc1cc(OCCCC(=O)NC2CCCCCCCCCCC2)c(Br)c(C)c1Cl.
What is the InChIKey of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide?
The InChIKey is GTEXIAXLIIEIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrClNO2/c1-18-17-21(23(25)19(2)24(18)26)29-16-12-15-22(28)27-20-13-10-8-6-4-3-5-7-9-11-14-20/h17,20H,3-16H2,1-2H3,(H,27,28).
What are the key properties of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide?
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide has a molecular weight of 486.92 g/mol, XLogP of 7.67, 6 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-cyclododecylbutanamide is sourced from PubChem (CID 19205855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).