butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate

C23H28BrNO4 — CID 19166259

IUPACbutyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C23H28BrNO4/c1-5-6-13-28-22(27)16-7-10-18(11-8-16)25-21(26)15-29-20-12-9-17(24)14-19(20)23(2,3)4/h7-12,14H,5-6,13,15H2,1-4H3,(H,25,26)
InChIKeyPKWFDCSTLRJZML-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.72
Rot. Bonds8

About butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate

butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate (PubChem CID 19166259) has the molecular formula C23H28BrNO4 and a molecular weight of 462.38 g/mol. Its IUPAC name is butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
PubChem CID19166259
Molecular FormulaC23H28BrNO4
Molecular Weight462.38 g/mol
Exact Mass461.12
IUPAC Namebutyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1
InChIInChI=1S/C23H28BrNO4/c1-5-6-13-28-22(27)16-7-10-18(11-8-16)25-21(26)15-29-20-12-9-17(24)14-19(20)23(2,3)4/h7-12,14H,5-6,13,15H2,1-4H3,(H,25,26)
InChIKeyPKWFDCSTLRJZML-UHFFFAOYSA-N
XLogP5.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]amino]benzoate
CID 35270961
methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 7707998
2-(4-bromo-2-tert-butylphenoxy)-N-(4-hexoxyphenyl)acetamide
CID 17051658
propyl 4-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]benzoate
CID 17356495
2-(4-bromo-2-tert-butylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19171967
N-(4-acetylphenyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 7721081
4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 17196833
2-(4-bromo-2-tert-butylphenoxy)-N-(4-chlorophenyl)acetamide
CID 7721430
butyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3537065
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzamide
CID 26160615

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate (CID 19166259) is butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1.
What is the InChIKey of butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
The InChIKey is PKWFDCSTLRJZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO4/c1-5-6-13-28-22(27)16-7-10-18(11-8-16)25-21(26)15-29-20-12-9-17(24)14-19(20)23(2,3)4/h7-12,14H,5-6,13,15H2,1-4H3,(H,25,26).
What are the key properties of butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate?
butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate has a molecular weight of 462.38 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19166259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).