ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate

C25H24N6O6 — CID 135693166

IUPACethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2nc(/N=N/c3cccc(C(=O)OCC)c3)c(/C=C/C(=O)OC)[nH]2)cc1
InChIInChI=1S/C25H24N6O6/c1-4-36-23(33)16-9-11-18(12-10-16)28-31-25-26-20(13-14-21(32)35-3)22(27-25)30-29-19-8-6-7-17(15-19)24(34)37-5-2/h6-15H,4-5H2,1-3H3,(H,26,27)/b14-13+,30-29+,31-28+
InChIKeyDCIBMPKEVARZTJ-QNAFWFSXSA-N
MW504.50 g/mol
LogP5.78
Rot. Bonds10

About ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate

ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate (PubChem CID 135693166) has the molecular formula C25H24N6O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate
PubChem CID135693166
Molecular FormulaC25H24N6O6
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Nameethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2nc(/N=N/c3cccc(C(=O)OCC)c3)c(/C=C/C(=O)OC)[nH]2)cc1
InChIInChI=1S/C25H24N6O6/c1-4-36-23(33)16-9-11-18(12-10-16)28-31-25-26-20(13-14-21(32)35-3)22(27-25)30-29-19-8-6-7-17(15-19)24(34)37-5-2/h6-15H,4-5H2,1-3H3,(H,26,27)/b14-13+,30-29+,31-28+
InChIKeyDCIBMPKEVARZTJ-QNAFWFSXSA-N
XLogP5.78
TPSA157.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
(3-ethoxycarbonylphenyl)iminoazanium
CID 144841840
ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794468
diethyl benzene-1,3-dicarboxylate
CID 12491
diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate
CID 15528106
ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate
CID 3578140
ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 145141087
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
CID 4257096
ethyl 3-acetylbenzoate
CID 11298463

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate?
The IUPAC name of ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate (CID 135693166) is ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate?
The canonical SMILES for ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2nc(/N=N/c3cccc(C(=O)OCC)c3)c(/C=C/C(=O)OC)[nH]2)cc1.
What is the InChIKey of ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate?
The InChIKey is DCIBMPKEVARZTJ-QNAFWFSXSA-N. The full InChI is InChI=1S/C25H24N6O6/c1-4-36-23(33)16-9-11-18(12-10-16)28-31-25-26-20(13-14-21(32)35-3)22(27-25)30-29-19-8-6-7-17(15-19)24(34)37-5-2/h6-15H,4-5H2,1-3H3,(H,26,27)/b14-13+,30-29+,31-28+.
What are the key properties of ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate?
ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate has a molecular weight of 504.50 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 135693166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).