(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

C21H21BrN2O4 — CID 126245835

IUPAC(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C21H21BrN2O4/c1-4-28-19-11-16(22)15(10-18(19)27-3)9-17-20(25)24(21(26)23-17)12-14-7-5-13(2)6-8-14/h5-11H,4,12H2,1-3H3,(H,23,26)/b17-9+
InChIKeyZZFIEKVFBJCQDD-RQZCQDPDSA-N
MW445.31 g/mol
LogP4.26
Rot. Bonds6

About (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126245835) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
PubChem CID126245835
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C21H21BrN2O4/c1-4-28-19-11-16(22)15(10-18(19)27-3)9-17-20(25)24(21(26)23-17)12-14-7-5-13(2)6-8-14/h5-11H,4,12H2,1-3H3,(H,23,26)/b17-9+
InChIKeyZZFIEKVFBJCQDD-RQZCQDPDSA-N
XLogP4.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.26
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

(5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126023209
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126241397
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 4657088
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 1021341
(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126021636
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 6524868
(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126017980
(5E)-3-benzyl-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126256401
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126252573
2-[(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030684
2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126022948
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126176026

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione (CID 126245835) is (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is ZZFIEKVFBJCQDD-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-4-28-19-11-16(22)15(10-18(19)27-3)9-17-20(25)24(21(26)23-17)12-14-7-5-13(2)6-8-14/h5-11H,4,12H2,1-3H3,(H,23,26)/b17-9+.
What are the key properties of (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 445.31 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126245835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).