2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide

C21H24BrNO3 — CID 7819961

IUPAC2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(Br)cc1C=O
InChIInChI=1S/C21H24BrNO3/c1-13(2)17-6-5-7-18(14(3)4)21(17)23-20(25)12-26-19-9-8-16(22)10-15(19)11-24/h5-11,13-14H,12H2,1-4H3,(H,23,25)
InChIKeySPMHRKSKXZNUIS-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.53
Rot. Bonds7

About 2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 7819961) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID7819961
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(Br)cc1C=O
InChIInChI=1S/C21H24BrNO3/c1-13(2)17-6-5-7-18(14(3)4)21(17)23-20(25)12-26-19-9-8-16(22)10-15(19)11-24/h5-11,13-14H,12H2,1-4H3,(H,23,25)
InChIKeySPMHRKSKXZNUIS-UHFFFAOYSA-N
XLogP5.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-(2-formylphenoxy)acetamide
CID 7762730
2-(4-bromo-2-formylphenoxy)-N-(2,6-difluorophenyl)acetamide
CID 7820166
2-(4-bromo-2-formylphenoxy)-N-(3-methylphenyl)acetamide
CID 975229
2-(4-bromo-2-formylphenoxy)-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 9007013
2-(4-bromo-2-ethylphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 19201614
N-[2,6-di(propan-2-yl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 8009706
2-(4-bromo-2-formylphenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7820162
2-(4-chloro-2-formylphenoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 28913391
N-(3-bromophenyl)-2-(4-bromo-2-propan-2-ylphenoxy)acetamide
CID 17252223
N-[2,6-di(propan-2-yl)phenyl]-2-(4-formyl-2,6-dimethylphenoxy)acetamide
CID 7696232
2-(4-bromo-2-formylphenoxy)-N-(3,5-dichlorophenyl)acetamide
CID 17202094
2-(4-bromo-2-formylphenoxy)-N-(3-cyanophenyl)acetamide
CID 7820172

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 7819961) is 2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(Br)cc1C=O.
What is the InChIKey of 2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is SPMHRKSKXZNUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-13(2)17-6-5-7-18(14(3)4)21(17)23-20(25)12-26-19-9-8-16(22)10-15(19)11-24/h5-11,13-14H,12H2,1-4H3,(H,23,25).
What are the key properties of 2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 418.33 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-formylphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 7819961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).