4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide

C17H17BrINO2 — CID 19202098

IUPAC4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(I)cc2)c(Br)c1
InChIInChI=1S/C17H17BrINO2/c1-12-4-9-16(15(18)11-12)22-10-2-3-17(21)20-14-7-5-13(19)6-8-14/h4-9,11H,2-3,10H2,1H3,(H,20,21)
InChIKeyUYGKFEIYXAIVKS-UHFFFAOYSA-N
MW474.14 g/mol
LogP5.16
Rot. Bonds6

About 4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide

4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide (PubChem CID 19202098) has the molecular formula C17H17BrINO2 and a molecular weight of 474.14 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide
PubChem CID19202098
Molecular FormulaC17H17BrINO2
Molecular Weight474.14 g/mol
Exact Mass472.95
IUPAC Name4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(I)cc2)c(Br)c1
InChIInChI=1S/C17H17BrINO2/c1-12-4-9-16(15(18)11-12)22-10-2-3-17(21)20-14-7-5-13(19)6-8-14/h4-9,11H,2-3,10H2,1H3,(H,20,21)
InChIKeyUYGKFEIYXAIVKS-UHFFFAOYSA-N
XLogP5.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.14
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19202635
4-(2-bromo-4-methylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19201751
propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate
CID 19201851
4-(2-bromo-4-methylphenoxy)-N-(3-methoxyphenyl)butanamide
CID 19201641
4-(2-bromo-4-methylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 19202702
4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19202501
4-(2-bromo-4-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 19202578
4-(2-bromo-4-methylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]butanamide
CID 19201602
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
4-(2-bromo-4-methylphenoxy)-N-pentylbutanamide
CID 19201308
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
4-(4-chloro-3,5-dimethylphenoxy)-N-(4-iodophenyl)butanamide
CID 19191112

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide (CID 19202098) is 4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide is Cc1ccc(OCCCC(=O)Nc2ccc(I)cc2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide?
The InChIKey is UYGKFEIYXAIVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrINO2/c1-12-4-9-16(15(18)11-12)22-10-2-3-17(21)20-14-7-5-13(19)6-8-14/h4-9,11H,2-3,10H2,1H3,(H,20,21).
What are the key properties of 4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide?
4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide has a molecular weight of 474.14 g/mol, XLogP of 5.16, 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-methylphenoxy)-N-(4-iodophenyl)butanamide is sourced from PubChem (CID 19202098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).