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

C22H21N3O7 — CID 16632826

IUPACethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C22H21N3O7/c1-3-32-21(29)14-5-7-15(8-6-14)23-19(27)12-25-20(28)16(24-22(25)30)10-13-4-9-17(26)18(11-13)31-2/h4-11,26H,3,12H2,1-2H3,(H,23,27)(H,24,30)/b16-10-
InChIKeyPPLSXKZHRWYALW-YBEGLDIGSA-N
MW439.42 g/mol
LogP2.11
Rot. Bonds7

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

ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 16632826) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID16632826
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Nameethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1
InChIInChI=1S/C22H21N3O7/c1-3-32-21(29)14-5-7-15(8-6-14)23-19(27)12-25-20(28)16(24-22(25)30)10-13-4-9-17(26)18(11-13)31-2/h4-11,26H,3,12H2,1-2H3,(H,23,27)(H,24,30)/b16-10-
InChIKeyPPLSXKZHRWYALW-YBEGLDIGSA-N
XLogP2.11
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632850
ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632824
2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16632925
2-[(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126244729
2-[(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 16963554
ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632852
ethyl 4-[[2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 16632153
2-[(4E)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030388
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
N-(4-ethoxyphenyl)-2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632796
(2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126016097

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 16632826) is ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is PPLSXKZHRWYALW-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-3-32-21(29)14-5-7-15(8-6-14)23-19(27)12-25-20(28)16(24-22(25)30)10-13-4-9-17(26)18(11-13)31-2/h4-11,26H,3,12H2,1-2H3,(H,23,27)(H,24,30)/b16-10-.
What are the key properties of ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 439.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16632826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).