ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate

C23H21N3O5 — CID 16632842

IUPACethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\C=C\c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H21N3O5/c1-2-31-22(29)17-11-13-18(14-12-17)24-20(27)15-26-21(28)19(25-23(26)30)10-6-9-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,24,27)(H,25,30)/b9-6+,19-10-
InChIKeyKCSFVPOZTMRUJM-CAMSTOTOSA-N
MW419.44 g/mol
LogP2.95
Rot. Bonds7

About ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 16632842) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID16632842
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Nameethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\C=C\c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H21N3O5/c1-2-31-22(29)17-11-13-18(14-12-17)24-20(27)15-26-21(28)19(25-23(26)30)10-6-9-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,24,27)(H,25,30)/b9-6+,19-10-
InChIKeyKCSFVPOZTMRUJM-CAMSTOTOSA-N
XLogP2.95
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632824
ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632850
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)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632826
ethyl 4-[4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
CID 6388063
2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16633026
ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 92950148
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
4-[[2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1348255
2-[(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126249690
N-(4-chlorophenyl)-2-[(4Z)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632725

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate (CID 16632842) is ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\C=C\c3ccccc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is KCSFVPOZTMRUJM-CAMSTOTOSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-2-31-22(29)17-11-13-18(14-12-17)24-20(27)15-26-21(28)19(25-23(26)30)10-6-9-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,24,27)(H,25,30)/b9-6+,19-10-.
What are the key properties of ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 419.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16632842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).