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

C27H22ClN3O4 — CID 126251779

IUPAC2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C27H22ClN3O4/c1-2-34-24-14-19(12-22(28)25(24)35-17-21-11-7-6-10-20(21)15-29)13-23-26(32)31(27(33)30-23)16-18-8-4-3-5-9-18/h3-14H,2,16-17H2,1H3,(H,30,33)/b23-13+
InChIKeyWIPFUUNEFOZXGI-YDZHTSKRSA-N
MW487.94 g/mol
LogP5.28
Rot. Bonds8

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

2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 126251779) has the molecular formula C27H22ClN3O4 and a molecular weight of 487.94 g/mol. Its IUPAC name is 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
PubChem CID126251779
Molecular FormulaC27H22ClN3O4
Molecular Weight487.94 g/mol
Exact Mass487.13
IUPAC Name2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C27H22ClN3O4/c1-2-34-24-14-19(12-22(28)25(24)35-17-21-11-7-6-10-20(21)15-29)13-23-26(32)31(27(33)30-23)16-18-8-4-3-5-9-18/h3-14H,2,16-17H2,1H3,(H,30,33)/b23-13+
InChIKeyWIPFUUNEFOZXGI-YDZHTSKRSA-N
XLogP5.28
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.94
LogP ≤ 55.28
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'}

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Related Compounds

2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126194927
2-[[2,6-dichloro-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126259722
2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
CID 126020163
2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile
CID 126247596
2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 126251766
methyl 5-[[(4Z)-4-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404346
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126026969
2-[[2,6-dichloro-4-[(Z)-(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5453124
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1306586
methyl 5-[[(4Z)-4-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404897
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126136369
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126238779

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile (CID 126251779) is 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile?
The InChIKey is WIPFUUNEFOZXGI-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H22ClN3O4/c1-2-34-24-14-19(12-22(28)25(24)35-17-21-11-7-6-10-20(21)15-29)13-23-26(32)31(27(33)30-23)16-18-8-4-3-5-9-18/h3-14H,2,16-17H2,1H3,(H,30,33)/b23-13+.
What are the key properties of 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile?
2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 487.94 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126251779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).