5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione

C49H39F3N8O7 — CID 59118485

IUPAC5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCCN(CCOc1cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)ccc1C)c1ccc(/N=N/c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C49H39F3N8O7/c1-5-58(36-18-13-34(14-19-36)55-53-32-9-11-33(12-10-32)54-56-35-15-20-37(21-16-35)60(65)66)24-25-67-43-28-38(17-6-29(43)2)59-46(63)40-23-8-31(27-42(40)47(59)64)48(3,49(50,51)52)30-7-22-39-41(26-30)45(62)57(4)44(39)61/h6-23,26-28H,5,24-25H2,1-4H3/b55-53+,56-54+
InChIKeyKYKXZZVSMZJMDA-DSZBTAPASA-N
MW908.89 g/mol
LogP11.53
Rot. Bonds14

About 5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione

5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 59118485) has the molecular formula C49H39F3N8O7 and a molecular weight of 908.89 g/mol. Its IUPAC name is 5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID59118485
Molecular FormulaC49H39F3N8O7
Molecular Weight908.89 g/mol
Exact Mass908.29
IUPAC Name5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCCN(CCOc1cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)ccc1C)c1ccc(/N=N/c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C49H39F3N8O7/c1-5-58(36-18-13-34(14-19-36)55-53-32-9-11-33(12-10-32)54-56-35-15-20-37(21-16-35)60(65)66)24-25-67-43-28-38(17-6-29(43)2)59-46(63)40-23-8-31(27-42(40)47(59)64)48(3,49(50,51)52)30-7-22-39-41(26-30)45(62)57(4)44(39)61/h6-23,26-28H,5,24-25H2,1-4H3/b55-53+,56-54+
InChIKeyKYKXZZVSMZJMDA-DSZBTAPASA-N
XLogP11.53
TPSA179.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.89
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione (CID 59118485) is 5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione is CCN(CCOc1cc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)ccc1C)c1ccc(/N=N/c2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is KYKXZZVSMZJMDA-DSZBTAPASA-N. The full InChI is InChI=1S/C49H39F3N8O7/c1-5-58(36-18-13-34(14-19-36)55-53-32-9-11-33(12-10-32)54-56-35-15-20-37(21-16-35)60(65)66)24-25-67-43-28-38(17-6-29(43)2)59-46(63)40-23-8-31(27-42(40)47(59)64)48(3,49(50,51)52)30-7-22-39-41(26-30)45(62)57(4)44(39)61/h6-23,26-28H,5,24-25H2,1-4H3/b55-53+,56-54+.
What are the key properties of 5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 908.89 g/mol, XLogP of 11.53, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[3-[2-[N-ethyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethoxy]-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 59118485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).