[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

C27H28N4O4 — CID 4655498

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1
InChIInChI=1S/C27H28N4O4/c1-27(2,3)20-11-9-19(10-12-20)26(34)28-17-25(33)35-18-24(32)29-21-13-15-23(16-14-21)31-30-22-7-5-4-6-8-22/h4-16H,17-18H2,1-3H3,(H,28,34)(H,29,32)/b31-30+
InChIKeyQRUXEJFDLFGESR-NVQSTNCTSA-N
MW472.55 g/mol
LogP5.31
Rot. Bonds8

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 4655498) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID4655498
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1
InChIInChI=1S/C27H28N4O4/c1-27(2,3)20-11-9-19(10-12-20)26(34)28-17-25(33)35-18-24(32)29-21-13-15-23(16-14-21)31-30-22-7-5-4-6-8-22/h4-16H,17-18H2,1-3H3,(H,28,34)(H,29,32)/b31-30+
InChIKeyQRUXEJFDLFGESR-NVQSTNCTSA-N
XLogP5.31
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.31
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-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42970225
methyl 4-[[2-(2-benzamidoacetyl)oxyacetyl]amino]benzoate
CID 7783383
[2-(4-tert-butylanilino)-2-oxoethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 42964669
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854460
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 7854675
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 27916887
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884932
[2-(3-acetylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625469
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854411
ethyl 2-[[2-[2-[(4-tert-butylbenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 16533021
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 9345710
[2-(4-ethylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878170

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (CID 4655498) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is QRUXEJFDLFGESR-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-27(2,3)20-11-9-19(10-12-20)26(34)28-17-25(33)35-18-24(32)29-21-13-15-23(16-14-21)31-30-22-7-5-4-6-8-22/h4-16H,17-18H2,1-3H3,(H,28,34)(H,29,32)/b31-30+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 472.55 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 4655498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).