[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate

C23H21N3O5 — CID 7727333

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)c1
InChIInChI=1S/C23H21N3O5/c1-29-20-12-16(13-21(14-20)30-2)23(28)31-15-22(27)24-17-8-10-19(11-9-17)26-25-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,24,27)/b26-25+
InChIKeyNRIPDLLCGAWMHL-OCEACIFDSA-N
MW419.44 g/mol
LogP4.91
Rot. Bonds8

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate (PubChem CID 7727333) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate
PubChem CID7727333
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)c1
InChIInChI=1S/C23H21N3O5/c1-29-20-12-16(13-21(14-20)30-2)23(28)31-15-22(27)24-17-8-10-19(11-9-17)26-25-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,24,27)/b26-25+
InChIKeyNRIPDLLCGAWMHL-OCEACIFDSA-N
XLogP4.91
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-phenylmethoxyanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727286
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 4171404
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(4-methoxyphenyl)acetate
CID 3557006
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8513564
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate
CID 3884549
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3,5-dimethoxybenzoate
CID 24661375
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate
CID 4597016

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate (CID 7727333) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)c1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate?
The InChIKey is NRIPDLLCGAWMHL-OCEACIFDSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-29-20-12-16(13-21(14-20)30-2)23(28)31-15-22(27)24-17-8-10-19(11-9-17)26-25-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,24,27)/b26-25+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate has a molecular weight of 419.44 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 7727333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).