2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

C21H18ClN3O4 — CID 126194927

IUPAC2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C21H18ClN3O4/c1-3-28-18-10-13(9-17-20(26)25(2)21(27)24-17)8-16(22)19(18)29-12-15-7-5-4-6-14(15)11-23/h4-10H,3,12H2,1-2H3,(H,24,27)/b17-9+
InChIKeyJUXIQVLRWHSRHJ-RQZCQDPDSA-N
MW411.85 g/mol
LogP3.71
Rot. Bonds6

About 2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126194927) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
PubChem CID126194927
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C21H18ClN3O4/c1-3-28-18-10-13(9-17-20(26)25(2)21(27)24-17)8-16(22)19(18)29-12-15-7-5-4-6-14(15)11-23/h4-10H,3,12H2,1-2H3,(H,24,27)/b17-9+
InChIKeyJUXIQVLRWHSRHJ-RQZCQDPDSA-N
XLogP3.71
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
CID 126251779
2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 126251766
(5Z)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2202175
2-[[2,6-dichloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5453124
2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
CID 126020163
2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126259722
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285803
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126136369
2-[[(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178024
2-[[2-ethoxy-4-[(Z)-(5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126083038
4-[[(5Z)-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6210499
methyl 5-[[(4Z)-4-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404346

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 126194927) is 2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is JUXIQVLRWHSRHJ-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-3-28-18-10-13(9-17-20(26)25(2)21(27)24-17)8-16(22)19(18)29-12-15-7-5-4-6-14(15)11-23/h4-10H,3,12H2,1-2H3,(H,24,27)/b17-9+.
What are the key properties of 2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile?
2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 411.85 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126194927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).