[2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate

C23H20BrN3O3 — CID 3103373

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H20BrN3O3/c1-27(2)19-13-11-18(12-14-19)25-26-21-6-4-3-5-20(21)23(29)30-15-22(28)16-7-9-17(24)10-8-16/h3-14H,15H2,1-2H3/b26-25+
InChIKeyURVFWKHKPYIFBU-OCEACIFDSA-N
MW466.34 g/mol
LogP5.97
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate

[2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (PubChem CID 3103373) has the molecular formula C23H20BrN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
PubChem CID3103373
Molecular FormulaC23H20BrN3O3
Molecular Weight466.34 g/mol
Exact Mass465.07
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H20BrN3O3/c1-27(2)19-13-11-18(12-14-19)25-26-21-6-4-3-5-20(21)23(29)30-15-22(28)16-7-9-17(24)10-8-16/h3-14H,15H2,1-2H3/b26-25+
InChIKeyURVFWKHKPYIFBU-OCEACIFDSA-N
XLogP5.97
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 3574015
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 126185510
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 98590980
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 98411545
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346667
[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584960
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
CID 2357062
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532592

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (CID 3103373) is [2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is CN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The InChIKey is URVFWKHKPYIFBU-OCEACIFDSA-N. The full InChI is InChI=1S/C23H20BrN3O3/c1-27(2)19-13-11-18(12-14-19)25-26-21-6-4-3-5-20(21)23(29)30-15-22(28)16-7-9-17(24)10-8-16/h3-14H,15H2,1-2H3/b26-25+.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate has a molecular weight of 466.34 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 3103373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).