(5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione

C22H21IN2O4 — CID 126062878

IUPAC(5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione
SMILESC=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccc(I)cc1
InChIInChI=1S/C22H21IN2O4/c1-3-5-16-10-15(11-18-21(26)25-22(27)24-18)12-19(28-4-2)20(16)29-13-14-6-8-17(23)9-7-14/h3,6-12H,1,4-5,13H2,2H3,(H2,24,25,26,27)/b18-11+
InChIKeyMJEWQECACUHTJW-WOJGMQOQSA-N
MW504.32 g/mol
LogP4.18
Rot. Bonds8

About (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione

(5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 126062878) has the molecular formula C22H21IN2O4 and a molecular weight of 504.32 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione
PubChem CID126062878
Molecular FormulaC22H21IN2O4
Molecular Weight504.32 g/mol
Exact Mass504.05
IUPAC Name(5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione
SMILESC=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccc(I)cc1
InChIInChI=1S/C22H21IN2O4/c1-3-5-16-10-15(11-18-21(26)25-22(27)24-18)12-19(28-4-2)20(16)29-13-14-6-8-17(23)9-7-14/h3,6-12H,1,4-5,13H2,2H3,(H2,24,25,26,27)/b18-11+
InChIKeyMJEWQECACUHTJW-WOJGMQOQSA-N
XLogP4.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.32
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126073284
2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 1019114
2-[[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 7311779
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 1319896
4-[[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 1334608
2-[(4E)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126109364
(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126251281
(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232247
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126078624
(5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126206235
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126197893
methyl 2-[4-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3931279

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione (CID 126062878) is (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione is C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccc(I)cc1.
What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione?
The InChIKey is MJEWQECACUHTJW-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H21IN2O4/c1-3-5-16-10-15(11-18-21(26)25-22(27)24-18)12-19(28-4-2)20(16)29-13-14-6-8-17(23)9-7-14/h3,6-12H,1,4-5,13H2,2H3,(H2,24,25,26,27)/b18-11+.
What are the key properties of (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione?
(5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 504.32 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126062878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).