2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate

C62H50F6N10O11 — CID 89185043

IUPAC2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate
SMILESCCN(CCOC(=O)c1cc(Oc2ccc(C(=O)OCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)c(C(=O)Nc3ccc(C(c4ccc(N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2)ccc1C=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C62H50F6N10O11/c1-3-75(48-22-14-44(15-23-48)71-73-46-18-26-50(27-19-46)77(83)84)33-34-87-59(82)55-35-52(30-5-39(55)37-79)89-53-31-32-54(58(81)88-38-76(4-2)49-24-16-45(17-25-49)72-74-47-20-28-51(29-21-47)78(85)86)56(36-53)57(80)70-43-12-8-41(9-13-43)60(61(63,64)65,62(66,67)68)40-6-10-42(69)11-7-40/h5-32,35-37H,3-4,33-34,38,69H2,1-2H3,(H,70,80)/b73-71+,74-72+
InChIKeyJOGXZWOWHLZKDR-SHIROVHISA-N
MW1225.13 g/mol
LogP15.51
Rot. Bonds24

About 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate (PubChem CID 89185043) has the molecular formula C62H50F6N10O11 and a molecular weight of 1225.13 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate.

Molecular Properties

Compound Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate
PubChem CID89185043
Molecular FormulaC62H50F6N10O11
Molecular Weight1225.13 g/mol
Exact Mass1224.36
IUPAC Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate
SMILESCCN(CCOC(=O)c1cc(Oc2ccc(C(=O)OCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)c(C(=O)Nc3ccc(C(c4ccc(N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2)ccc1C=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C62H50F6N10O11/c1-3-75(48-22-14-44(15-23-48)71-73-46-18-26-50(27-19-46)77(83)84)33-34-87-59(82)55-35-52(30-5-39(55)37-79)89-53-31-32-54(58(81)88-38-76(4-2)49-24-16-45(17-25-49)72-74-47-20-28-51(29-21-47)78(85)86)56(36-53)57(80)70-43-12-8-41(9-13-43)60(61(63,64)65,62(66,67)68)40-6-10-42(69)11-7-40/h5-32,35-37H,3-4,33-34,38,69H2,1-2H3,(H,70,80)/b73-71+,74-72+
InChIKeyJOGXZWOWHLZKDR-SHIROVHISA-N
XLogP15.51
TPSA276.22 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.13
LogP ≤ 515.51
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate?
The IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate (CID 89185043) is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate.
What is the SMILES notation for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate?
The canonical SMILES for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate is CCN(CCOC(=O)c1cc(Oc2ccc(C(=O)OCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)c(C(=O)Nc3ccc(C(c4ccc(N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2)ccc1C=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate?
The InChIKey is JOGXZWOWHLZKDR-SHIROVHISA-N. The full InChI is InChI=1S/C62H50F6N10O11/c1-3-75(48-22-14-44(15-23-48)71-73-46-18-26-50(27-19-46)77(83)84)33-34-87-59(82)55-35-52(30-5-39(55)37-79)89-53-31-32-54(58(81)88-38-76(4-2)49-24-16-45(17-25-49)72-74-47-20-28-51(29-21-47)78(85)86)56(36-53)57(80)70-43-12-8-41(9-13-43)60(61(63,64)65,62(66,67)68)40-6-10-42(69)11-7-40/h5-32,35-37H,3-4,33-34,38,69H2,1-2H3,(H,70,80)/b73-71+,74-72+.
What are the key properties of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate?
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate has a molecular weight of 1225.13 g/mol, XLogP of 15.51, 24 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 5-[3-[[4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]-4-[[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]methoxycarbonyl]phenoxy]-2-formylbenzoate is sourced from PubChem (CID 89185043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).