[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate

C24H23N3O4 — CID 135677830

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1/N=N/c1ccc(O)cc1
InChIInChI=1S/C24H23N3O4/c1-3-17-8-6-7-16(2)23(17)25-22(29)15-31-24(30)20-9-4-5-10-21(20)27-26-18-11-13-19(28)14-12-18/h4-14,28H,3,15H2,1-2H3,(H,25,29)/b27-26+
InChIKeyLBHOMZPHSAQDRK-CYYJNZCTSA-N
MW417.47 g/mol
LogP5.47
Rot. Bonds7

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate (PubChem CID 135677830) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
PubChem CID135677830
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1/N=N/c1ccc(O)cc1
InChIInChI=1S/C24H23N3O4/c1-3-17-8-6-7-16(2)23(17)25-22(29)15-31-24(30)20-9-4-5-10-21(20)27-26-18-11-13-19(28)14-12-18/h4-14,28H,3,15H2,1-2H3,(H,25,29)/b27-26+
InChIKeyLBHOMZPHSAQDRK-CYYJNZCTSA-N
XLogP5.47
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840630
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 135558281
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292194
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2636706
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2700958
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2700968
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2509700
[2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 7747216
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 7170402
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825120
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983325

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate (CID 135677830) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate is CCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1/N=N/c1ccc(O)cc1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The InChIKey is LBHOMZPHSAQDRK-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-3-17-8-6-7-16(2)23(17)25-22(29)15-31-24(30)20-9-4-5-10-21(20)27-26-18-11-13-19(28)14-12-18/h4-14,28H,3,15H2,1-2H3,(H,25,29)/b27-26+.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate has a molecular weight of 417.47 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(4-hydroxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 135677830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).