2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate

C24H26N4O6 — CID 87134217

IUPAC2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H26N4O6/c1-17(2)23(29)33-15-13-27(14-16-34-24(30)18(3)4)21-9-5-19(6-10-21)25-26-20-7-11-22(12-8-20)28(31)32/h5-12H,1,3,13-16H2,2,4H3/b26-25+
InChIKeyJJROHLLYAAMEMH-OCEACIFDSA-N
MW466.49 g/mol
LogP5.06
Rot. Bonds12

About 2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate

2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate (PubChem CID 87134217) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
PubChem CID87134217
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H26N4O6/c1-17(2)23(29)33-15-13-27(14-16-34-24(30)18(3)4)21-9-5-19(6-10-21)25-26-20-7-11-22(12-8-20)28(31)32/h5-12H,1,3,13-16H2,2,4H3/b26-25+
InChIKeyJJROHLLYAAMEMH-OCEACIFDSA-N
XLogP5.06
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate (CID 87134217) is 2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
The InChIKey is JJROHLLYAAMEMH-OCEACIFDSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-17(2)23(29)33-15-13-27(14-16-34-24(30)18(3)4)21-9-5-19(6-10-21)25-26-20-7-11-22(12-8-20)28(31)32/h5-12H,1,3,13-16H2,2,4H3/b26-25+.
What are the key properties of 2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate has a molecular weight of 466.49 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87134217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).