[2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate

C29H25N3O3 — CID 3574015

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H25N3O3/c1-32(2)25-18-16-24(17-19-25)30-31-27-11-7-6-10-26(27)29(34)35-20-28(33)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-19H,20H2,1-2H3/b31-30+
InChIKeyMYFBDVCGONLPCJ-NVQSTNCTSA-N
MW463.54 g/mol
LogP6.87
Rot. Bonds8

About [2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (PubChem CID 3574015) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
PubChem CID3574015
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C29H25N3O3/c1-32(2)25-18-16-24(17-19-25)30-31-27-11-7-6-10-26(27)29(34)35-20-28(33)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-19H,20H2,1-2H3/b31-30+
InChIKeyMYFBDVCGONLPCJ-NVQSTNCTSA-N
XLogP6.87
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.87
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-(4-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 3103373
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 126185510
tris(ethenyl)stannyl 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 16688235
[2-oxo-2-(4-phenylphenyl)ethyl] 2-ethoxybenzoate
CID 7758309
[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
[[4-(dimethylamino)benzoyl]-methylamino] 2-(4-phenylphenyl)benzoate
CID 174601951
tert-butyl 2-[[2-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetate
CID 58979915
phenacyl 3-(dimethylamino)benzoate
CID 624872
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346667
2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
CID 20831759

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (CID 3574015) is [2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is CN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The InChIKey is MYFBDVCGONLPCJ-NVQSTNCTSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-32(2)25-18-16-24(17-19-25)30-31-27-11-7-6-10-26(27)29(34)35-20-28(33)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-19H,20H2,1-2H3/b31-30+.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
[2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate has a molecular weight of 463.54 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 3574015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).