2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide

C21H24BrNO3 — CID 17086768

IUPAC2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide
SMILESC=CCOc1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C21H24BrNO3/c1-5-11-25-17-8-6-7-16(13-17)23-20(24)14-26-19-10-9-15(12-18(19)22)21(2,3)4/h5-10,12-13H,1,11,14H2,2-4H3,(H,23,24)
InChIKeyWBXZTTSOHZXPLM-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.33
Rot. Bonds7

About 2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide

2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide (PubChem CID 17086768) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide
PubChem CID17086768
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide
SMILESC=CCOc1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C21H24BrNO3/c1-5-11-25-17-8-6-7-16(13-17)23-20(24)14-26-19-10-9-15(12-18(19)22)21(2,3)4/h5-10,12-13H,1,11,14H2,2-4H3,(H,23,24)
InChIKeyWBXZTTSOHZXPLM-UHFFFAOYSA-N
XLogP5.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-ethylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide
CID 17086692
3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid
CID 54855870
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 17231891
2-(2,4-ditert-butylphenoxy)-N-(3-ethoxyphenyl)acetamide
CID 17098209
N-(3-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 95162922
2-(2,4-ditert-butylphenoxy)-N-(3-propoxyphenyl)acetamide
CID 17096794
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202547
2-(2-bromo-4-methylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 1008619
N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
CID 17194089
2-(2-bromo-4-tert-butylphenoxy)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 17350184
2-(2-bromo-4-phenylphenoxy)-N-[3-(2-methoxyethoxy)phenyl]acetamide
CID 17169893

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide?
The IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide (CID 17086768) is 2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide is C=CCOc1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1.
What is the InChIKey of 2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide?
The InChIKey is WBXZTTSOHZXPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-5-11-25-17-8-6-7-16(13-17)23-20(24)14-26-19-10-9-15(12-18(19)22)21(2,3)4/h5-10,12-13H,1,11,14H2,2-4H3,(H,23,24).
What are the key properties of 2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide?
2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide has a molecular weight of 418.33 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-tert-butylphenoxy)-N-(3-prop-2-enoxyphenyl)acetamide is sourced from PubChem (CID 17086768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).