2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate

C65H56F6N10O11 — CID 58741056

IUPAC2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate
SMILESCCN(CCOC(=O)c1ccc(Oc2ccc(C(=O)OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)c(C(=O)Nc3ccc(C(c4ccc(NC)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2)cc1C(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C65H56F6N10O11/c1-5-78(50-23-15-46(16-24-50)74-76-48-19-27-52(28-20-48)80(86)87)35-37-90-61(84)56-33-31-54(39-58(56)41(3)82)92-55-32-34-57(62(85)91-38-36-79(6-2)51-25-17-47(18-26-51)75-77-49-21-29-53(30-22-49)81(88)89)59(40-55)60(83)73-45-13-9-43(10-14-45)63(64(66,67)68,65(69,70)71)42-7-11-44(72-4)12-8-42/h7-34,39-40,72H,5-6,35-38H2,1-4H3,(H,73,83)/b76-74+,77-75+
InChIKeyFQMDLQRYMZYYBJ-VDBKBLHISA-N
MW1267.21 g/mol
LogP16.40
Rot. Bonds26

About 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate (PubChem CID 58741056) has the molecular formula C65H56F6N10O11 and a molecular weight of 1267.21 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate.

Molecular Properties

Compound Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate
PubChem CID58741056
Molecular FormulaC65H56F6N10O11
Molecular Weight1267.21 g/mol
Exact Mass1266.40
IUPAC Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate
SMILESCCN(CCOC(=O)c1ccc(Oc2ccc(C(=O)OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)c(C(=O)Nc3ccc(C(c4ccc(NC)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2)cc1C(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C65H56F6N10O11/c1-5-78(50-23-15-46(16-24-50)74-76-48-19-27-52(28-20-48)80(86)87)35-37-90-61(84)56-33-31-54(39-58(56)41(3)82)92-55-32-34-57(62(85)91-38-36-79(6-2)51-25-17-47(18-26-51)75-77-49-21-29-53(30-22-49)81(88)89)59(40-55)60(83)73-45-13-9-43(10-14-45)63(64(66,67)68,65(69,70)71)42-7-11-44(72-4)12-8-42/h7-34,39-40,72H,5-6,35-38H2,1-4H3,(H,73,83)/b76-74+,77-75+
InChIKeyFQMDLQRYMZYYBJ-VDBKBLHISA-N
XLogP16.40
TPSA262.23 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.21
LogP ≤ 516.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate?
The IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate (CID 58741056) is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate.
What is the SMILES notation for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate?
The canonical SMILES for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate is CCN(CCOC(=O)c1ccc(Oc2ccc(C(=O)OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)c(C(=O)Nc3ccc(C(c4ccc(NC)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2)cc1C(C)=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate?
The InChIKey is FQMDLQRYMZYYBJ-VDBKBLHISA-N. The full InChI is InChI=1S/C65H56F6N10O11/c1-5-78(50-23-15-46(16-24-50)74-76-48-19-27-52(28-20-48)80(86)87)35-37-90-61(84)56-33-31-54(39-58(56)41(3)82)92-55-32-34-57(62(85)91-38-36-79(6-2)51-25-17-47(18-26-51)75-77-49-21-29-53(30-22-49)81(88)89)59(40-55)60(83)73-45-13-9-43(10-14-45)63(64(66,67)68,65(69,70)71)42-7-11-44(72-4)12-8-42/h7-34,39-40,72H,5-6,35-38H2,1-4H3,(H,73,83)/b76-74+,77-75+.
What are the key properties of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate?
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate has a molecular weight of 1267.21 g/mol, XLogP of 16.40, 26 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-acetyl-4-[4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxycarbonyl]-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoate is sourced from PubChem (CID 58741056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).