(5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione

C27H25IN2O4 — CID 126243022

IUPAC(5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C27H25IN2O4/c1-3-33-24-15-21(13-22(28)25(24)34-17-20-11-9-18(2)10-12-20)14-23-26(31)30(27(32)29-23)16-19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,29,32)/b23-14+
InChIKeyGDPOKSYSCHJLAQ-OEAKJJBVSA-N
MW568.41 g/mol
LogP5.67
Rot. Bonds8

About (5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione

(5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 126243022) has the molecular formula C27H25IN2O4 and a molecular weight of 568.41 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
PubChem CID126243022
Molecular FormulaC27H25IN2O4
Molecular Weight568.41 g/mol
Exact Mass568.09
IUPAC Name(5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C27H25IN2O4/c1-3-33-24-15-21(13-22(28)25(24)34-17-20-11-9-18(2)10-12-20)14-23-26(31)30(27(32)29-23)16-19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,29,32)/b23-14+
InChIKeyGDPOKSYSCHJLAQ-OEAKJJBVSA-N
XLogP5.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126237112
3-[[2-ethoxy-6-iodo-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126236289
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126238779
(5E)-3-benzyl-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126244261
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245188
(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126025086
(5E)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126239095
(5E)-5-[[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126180947
(5E)-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126248041
2-[(4E)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126105207
2-[[2-ethoxy-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
CID 126020163
3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126236639

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione (CID 126243022) is (5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione is CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OCc1ccc(C)cc1.
What is the InChIKey of (5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
The InChIKey is GDPOKSYSCHJLAQ-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H25IN2O4/c1-3-33-24-15-21(13-22(28)25(24)34-17-20-11-9-18(2)10-12-20)14-23-26(31)30(27(32)29-23)16-19-7-5-4-6-8-19/h4-15H,3,16-17H2,1-2H3,(H,29,32)/b23-14+.
What are the key properties of (5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
(5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 568.41 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126243022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).