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

C21H17Cl2N3O5 — CID 16632836

IUPACethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1
InChIInChI=1S/C21H17Cl2N3O5/c1-2-31-20(29)12-6-8-14(9-7-12)24-17(27)11-26-19(28)16(25-21(26)30)10-13-4-3-5-15(22)18(13)23/h3-10H,2,11H2,1H3,(H,24,27)(H,25,30)/b16-10-
InChIKeyBQOGXJFORGCMPX-YBEGLDIGSA-N
MW462.29 g/mol
LogP3.70
Rot. Bonds6

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

ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 16632836) has the molecular formula C21H17Cl2N3O5 and a molecular weight of 462.29 g/mol. Its IUPAC name is ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID16632836
Molecular FormulaC21H17Cl2N3O5
Molecular Weight462.29 g/mol
Exact Mass461.05
IUPAC Nameethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1
InChIInChI=1S/C21H17Cl2N3O5/c1-2-31-20(29)12-6-8-14(9-7-12)24-17(27)11-26-19(28)16(25-21(26)30)10-13-4-3-5-15(22)18(13)23/h3-10H,2,11H2,1H3,(H,24,27)(H,25,30)/b16-10-
InChIKeyBQOGXJFORGCMPX-YBEGLDIGSA-N
XLogP3.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 53.70
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

N-(4-chlorophenyl)-2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632719
ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 16632161
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)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate
CID 16632842
N-(4-chlorophenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632724
ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632826
N-(4-methylphenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 19256101
2-[(4Z)-4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 21216061
N-(4-ethoxyphenyl)-2-[(4Z)-4-[(2-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632809
N-(4-fluorophenyl)-2-[(4Z)-4-[(2-fluorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 16632699

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 16632836) is ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is BQOGXJFORGCMPX-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H17Cl2N3O5/c1-2-31-20(29)12-6-8-14(9-7-12)24-17(27)11-26-19(28)16(25-21(26)30)10-13-4-3-5-15(22)18(13)23/h3-10H,2,11H2,1H3,(H,24,27)(H,25,30)/b16-10-.
What are the key properties of ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 462.29 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16632836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).