[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate

C26H21N3O4 — CID 4171404

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C26H21N3O4/c1-32-24-16-19-8-6-5-7-18(19)15-23(24)26(31)33-17-25(30)27-20-11-13-22(14-12-20)29-28-21-9-3-2-4-10-21/h2-16H,17H2,1H3,(H,27,30)/b29-28+
InChIKeyGUIHTNPQHBKLBL-ZQHSETAFSA-N
MW439.47 g/mol
LogP6.06
Rot. Bonds7

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 4171404) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID4171404
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C26H21N3O4/c1-32-24-16-19-8-6-5-7-18(19)15-23(24)26(31)33-17-25(30)27-20-11-13-22(14-12-20)29-28-21-9-3-2-4-10-21/h2-16H,17H2,1H3,(H,27,30)/b29-28+
InChIKeyGUIHTNPQHBKLBL-ZQHSETAFSA-N
XLogP6.06
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 56.06
H-Bond Donors ≤ 51
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-(4-iodoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2353398
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766908
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727333
(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8020366
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2715742
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(4-methoxyphenyl)acetate
CID 3557006
[2-(4-acetamidoanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566522
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376958
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570723
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42970225
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766550

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate (CID 4171404) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is GUIHTNPQHBKLBL-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-32-24-16-19-8-6-5-7-18(19)15-23(24)26(31)33-17-25(30)27-20-11-13-22(14-12-20)29-28-21-9-3-2-4-10-21/h2-16H,17H2,1H3,(H,27,30)/b29-28+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 4171404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).