2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate

C54H51N7O8S — CID 139213452

IUPAC2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate
SMILESC#CCCCN(CCCC#Cc1ccc(C(=O)OCCN(CCOC(=O)c2ccccc2)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc(/N=N/c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C54H51N7O8S/c1-3-5-11-36-59(49-28-20-45(21-29-49)56-58-48-26-34-52(35-27-48)70(66,67)4-2)37-12-7-8-13-42-16-18-44(19-17-42)54(63)69-41-39-60(38-40-68-53(62)43-14-9-6-10-15-43)50-30-22-46(23-31-50)55-57-47-24-32-51(33-25-47)61(64)65/h1,6,9-10,14-35H,4-5,7,11-12,36-41H2,2H3/b57-55+,58-56+
InChIKeyAWXBRDACOWOXHA-NCCSDIRBSA-N
MW958.11 g/mol
LogP11.79
Rot. Bonds23

About 2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate

2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate (PubChem CID 139213452) has the molecular formula C54H51N7O8S and a molecular weight of 958.11 g/mol. Its IUPAC name is 2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate.

Molecular Properties

Compound Name2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate
PubChem CID139213452
Molecular FormulaC54H51N7O8S
Molecular Weight958.11 g/mol
Exact Mass957.35
IUPAC Name2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate
SMILESC#CCCCN(CCCC#Cc1ccc(C(=O)OCCN(CCOC(=O)c2ccccc2)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc(/N=N/c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C54H51N7O8S/c1-3-5-11-36-59(49-28-20-45(21-29-49)56-58-48-26-34-52(35-27-48)70(66,67)4-2)37-12-7-8-13-42-16-18-44(19-17-42)54(63)69-41-39-60(38-40-68-53(62)43-14-9-6-10-15-43)50-30-22-46(23-31-50)55-57-47-24-32-51(33-25-47)61(64)65/h1,6,9-10,14-35H,4-5,7,11-12,36-41H2,2H3/b57-55+,58-56+
InChIKeyAWXBRDACOWOXHA-NCCSDIRBSA-N
XLogP11.79
TPSA185.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.11
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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': '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-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
CID 57348708
2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate
CID 102381968
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate
CID 102494691
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
CID 14178295
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate?
The IUPAC name of 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) is 2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate.
What is the SMILES notation for 2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate?
The canonical SMILES for 2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate is C#CCCCN(CCCC#Cc1ccc(C(=O)OCCN(CCOC(=O)c2ccccc2)c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc(/N=N/c2ccc(S(=O)(=O)CC)cc2)cc1.
What is the InChIKey of 2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate?
The InChIKey is AWXBRDACOWOXHA-NCCSDIRBSA-N. The full InChI is InChI=1S/C54H51N7O8S/c1-3-5-11-36-59(49-28-20-45(21-29-49)56-58-48-26-34-52(35-27-48)70(66,67)4-2)37-12-7-8-13-42-16-18-44(19-17-42)54(63)69-41-39-60(38-40-68-53(62)43-14-9-6-10-15-43)50-30-22-46(23-31-50)55-57-47-24-32-51(33-25-47)61(64)65/h1,6,9-10,14-35H,4-5,7,11-12,36-41H2,2H3/b57-55+,58-56+.
What are the key properties of 2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate?
2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate has a molecular weight of 958.11 g/mol, XLogP of 11.79, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate is sourced from PubChem (CID 139213452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).