ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

C21H19N3O6 — CID 16632850

IUPACethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C21H19N3O6/c1-2-30-20(28)14-6-8-15(9-7-14)22-18(26)12-24-19(27)17(23-21(24)29)11-13-4-3-5-16(25)10-13/h3-11,25H,2,12H2,1H3,(H,22,26)(H,23,29)/b17-11-
InChIKeyYRJVRFRRGFRPHA-BOPFTXTBSA-N
MW409.40 g/mol
LogP2.10
Rot. Bonds6

About ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 16632850) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID16632850
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Nameethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccc(O)c3)C2=O)cc1
InChIInChI=1S/C21H19N3O6/c1-2-30-20(28)14-6-8-15(9-7-14)22-18(26)12-24-19(27)17(23-21(24)29)11-13-4-3-5-16(25)10-13/h3-11,25H,2,12H2,1H3,(H,22,26)(H,23,29)/b17-11-
InChIKeyYRJVRFRRGFRPHA-BOPFTXTBSA-N
XLogP2.10
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632824
ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632826
ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632852
ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632836
ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate
CID 16632842
2-[(4Z)-4-[(3-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 16632810
N-(4-ethoxyphenyl)-2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632796
N-(4-fluorophenyl)-2-[4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3410133
2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16632925
N-(4-chlorophenyl)-2-[4-[[3-(3-methoxyphenyl)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 77425707
2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126029584
2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 6045074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 16632850) is ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccc(O)c3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is YRJVRFRRGFRPHA-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-2-30-20(28)14-6-8-15(9-7-14)22-18(26)12-24-19(27)17(23-21(24)29)11-13-4-3-5-16(25)10-13/h3-11,25H,2,12H2,1H3,(H,22,26)(H,23,29)/b17-11-.
What are the key properties of ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 409.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16632850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).