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

C25H23N3O5 — CID 126185510

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H23N3O5/c1-17(29)33-21-14-8-18(9-15-21)24(30)16-32-25(31)22-6-4-5-7-23(22)27-26-19-10-12-20(13-11-19)28(2)3/h4-15H,16H2,1-3H3/b27-26+
InChIKeyQFUIIOVWHNLHKG-CYYJNZCTSA-N
MW445.48 g/mol
LogP5.13
Rot. Bonds8

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

[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (PubChem CID 126185510) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
PubChem CID126185510
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2/N=N/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H23N3O5/c1-17(29)33-21-14-8-18(9-15-21)24(30)16-32-25(31)22-6-4-5-7-23(22)27-26-19-10-12-20(13-11-19)28(2)3/h4-15H,16H2,1-3H3/b27-26+
InChIKeyQFUIIOVWHNLHKG-CYYJNZCTSA-N
XLogP5.13
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', '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-bromophenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 3103373
[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 3298622
2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid
CID 164992484
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346667
[4-(dimethylamino)phenyl] acetate
CID 586356
tris(ethenyl)stannyl 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 16688235
[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
[2-(4-acetyloxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 3549014
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfonylbenzoate
CID 126189280

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (CID 126185510) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is CC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2/N=N/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The InChIKey is QFUIIOVWHNLHKG-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-17(29)33-21-14-8-18(9-15-21)24(30)16-32-25(31)22-6-4-5-7-23(22)27-26-19-10-12-20(13-11-19)28(2)3/h4-15H,16H2,1-3H3/b27-26+.
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate has a molecular weight of 445.48 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 126185510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).