[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate

C26H27N3O4 — CID 3884549

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O4/c1-2-3-7-18-32-24-16-10-20(11-17-24)26(31)33-19-25(30)27-21-12-14-23(15-13-21)29-28-22-8-5-4-6-9-22/h4-6,8-17H,2-3,7,18-19H2,1H3,(H,27,30)/b29-28+
InChIKeyBKXUGAULVIPQRU-ZQHSETAFSA-N
MW445.52 g/mol
LogP6.47
Rot. Bonds11

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate (PubChem CID 3884549) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate
PubChem CID3884549
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N3O4/c1-2-3-7-18-32-24-16-10-20(11-17-24)26(31)33-19-25(30)27-21-12-14-23(15-13-21)29-28-22-8-5-4-6-9-22/h4-6,8-17H,2-3,7,18-19H2,1H3,(H,27,30)/b29-28+
InChIKeyBKXUGAULVIPQRU-ZQHSETAFSA-N
XLogP6.47
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
[2-(4-ethoxyanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211928
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
CID 2605671
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3,5-dimethoxybenzoate
CID 7727333
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[2-(2-ethoxyanilino)-2-oxoethyl] 4-hexoxybenzoate
CID 7574754
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate
CID 7574753

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate (CID 3884549) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate?
The InChIKey is BKXUGAULVIPQRU-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-2-3-7-18-32-24-16-10-20(11-17-24)26(31)33-19-25(30)27-21-12-14-23(15-13-21)29-28-22-8-5-4-6-9-22/h4-6,8-17H,2-3,7,18-19H2,1H3,(H,27,30)/b29-28+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate has a molecular weight of 445.52 g/mol, XLogP of 6.47, 11 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] 4-pentoxybenzoate is sourced from PubChem (CID 3884549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).