4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile

C22H14ClN3O3 — CID 3769702

IUPAC4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C=C3NC(=O)N(Cc4ccccc4Cl)C3=O)o2)cc1
InChIInChI=1S/C22H14ClN3O3/c23-18-4-2-1-3-16(18)13-26-21(27)19(25-22(26)28)11-17-9-10-20(29-17)15-7-5-14(12-24)6-8-15/h1-11H,13H2,(H,25,28)
InChIKeyZPEGLLNZPACCBI-UHFFFAOYSA-N
MW403.83 g/mol
LogP4.56
Rot. Bonds4

About 4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile

4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 3769702) has the molecular formula C22H14ClN3O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is 4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile
PubChem CID3769702
Molecular FormulaC22H14ClN3O3
Molecular Weight403.83 g/mol
Exact Mass403.07
IUPAC Name4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C=C3NC(=O)N(Cc4ccccc4Cl)C3=O)o2)cc1
InChIInChI=1S/C22H14ClN3O3/c23-18-4-2-1-3-16(18)13-26-21(27)19(25-22(26)28)11-17-9-10-20(29-17)15-7-5-14(12-24)6-8-15/h1-11H,13H2,(H,25,28)
InChIKeyZPEGLLNZPACCBI-UHFFFAOYSA-N
XLogP4.56
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[5-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile
CID 6521608
(5Z)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]imidazolidine-2,4-dione
CID 126203245
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1021159
3-benzyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 1209510
(5E)-1-[(2-chlorophenyl)methyl]-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113361
2-chloro-4-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1005332
4-[5-[(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 146482864
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 2271798
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126204116
4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 3835134
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 5225466
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126079832

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile (CID 3769702) is 4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(C=C3NC(=O)N(Cc4ccccc4Cl)C3=O)o2)cc1.
What is the InChIKey of 4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile?
The InChIKey is ZPEGLLNZPACCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3/c23-18-4-2-1-3-16(18)13-26-21(27)19(25-22(26)28)11-17-9-10-20(29-17)15-7-5-14(12-24)6-8-15/h1-11H,13H2,(H,25,28).
What are the key properties of 4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile?
4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 403.83 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 3769702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).