2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate

C31H30N4O5 — CID 102494691

IUPAC2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate
SMILESCCCC#CN(C#CCCC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2OCCOC(=O)c2ccccc2)cc1
InChIInChI=1S/C31H30N4O5/c1-3-5-10-20-34(21-11-6-4-2)27-16-14-26(15-17-27)32-33-29-19-18-28(35(37)38)24-30(29)39-22-23-40-31(36)25-12-8-7-9-13-25/h7-9,12-19,24H,3-6,22-23H2,1-2H3/b33-32+
InChIKeyCTAYPUSSWGZIOB-ULIFNZDWSA-N
MW538.60 g/mol
LogP7.57
Rot. Bonds11

About 2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate

2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate (PubChem CID 102494691) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate
PubChem CID102494691
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate
SMILESCCCC#CN(C#CCCC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2OCCOC(=O)c2ccccc2)cc1
InChIInChI=1S/C31H30N4O5/c1-3-5-10-20-34(21-11-6-4-2)27-16-14-26(15-17-27)32-33-29-19-18-28(35(37)38)24-30(29)39-22-23-40-31(36)25-12-8-7-9-13-25/h7-9,12-19,24H,3-6,22-23H2,1-2H3/b33-32+
InChIKeyCTAYPUSSWGZIOB-ULIFNZDWSA-N
XLogP7.57
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate
CID 139213449
2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate
CID 102381968
2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate
CID 88867129
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
CID 102582532
2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate
CID 139213452
2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
CID 57348708
2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate
CID 88867128
2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate
CID 132542729
heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
CID 164843023
4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
CID 131741528
3,5-dinitrobenzoyl chloride;propyl benzoate
CID 174221155
2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate
CID 132542730

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate?
The IUPAC name of 2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate (CID 102494691) is 2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate.
What is the SMILES notation for 2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate?
The canonical SMILES for 2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate is CCCC#CN(C#CCCC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2OCCOC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate?
The InChIKey is CTAYPUSSWGZIOB-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-3-5-10-20-34(21-11-6-4-2)27-16-14-26(15-17-27)32-33-29-19-18-28(35(37)38)24-30(29)39-22-23-40-31(36)25-12-8-7-9-13-25/h7-9,12-19,24H,3-6,22-23H2,1-2H3/b33-32+.
What are the key properties of 2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate?
2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate has a molecular weight of 538.60 g/mol, XLogP of 7.57, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate is sourced from PubChem (CID 102494691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).