ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate

C23H23N5O3 — CID 145141087

IUPACethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(NCCO)cc3)cc2)cc1
InChIInChI=1S/C23H23N5O3/c1-2-31-23(30)17-3-5-19(6-4-17)25-27-21-11-13-22(14-12-21)28-26-20-9-7-18(8-10-20)24-15-16-29/h3-14,24,29H,2,15-16H2,1H3/b27-25+,28-26+
InChIKeyXUGVGMKHDSSWEO-NBHCHVEOSA-N
MW417.47 g/mol
LogP6.10
Rot. Bonds9

About ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate

ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate (PubChem CID 145141087) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
PubChem CID145141087
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Nameethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(NCCO)cc3)cc2)cc1
InChIInChI=1S/C23H23N5O3/c1-2-31-23(30)17-3-5-19(6-4-17)25-27-21-11-13-22(14-12-21)28-26-20-9-7-18(8-10-20)24-15-16-29/h3-14,24,29H,2,15-16H2,1H3/b27-25+,28-26+
InChIKeyXUGVGMKHDSSWEO-NBHCHVEOSA-N
XLogP6.10
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 53259305
(3-methoxy-3-methylbutyl) 4-(2-hydroxyethylamino)benzoate
CID 102979001
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
ethyl 4-[2-(4-chlorophenyl)ethylamino]benzoate
CID 20516641
4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate
CID 21163287
ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate
CID 56984588
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
1-ethoxypropan-2-yl 4-(2-hydroxyethylamino)benzoate
CID 103489106
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
2-ethylhexyl 4-(2-hydroxyethylamino)benzoate
CID 61304667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate (CID 145141087) is ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2ccc(/N=N/c3ccc(NCCO)cc3)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate?
The InChIKey is XUGVGMKHDSSWEO-NBHCHVEOSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-2-31-23(30)17-3-5-19(6-4-17)25-27-21-11-13-22(14-12-21)28-26-20-9-7-18(8-10-20)24-15-16-29/h3-14,24,29H,2,15-16H2,1H3/b27-25+,28-26+.
What are the key properties of ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate?
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate has a molecular weight of 417.47 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate is sourced from PubChem (CID 145141087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).