methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate

C19H15BrN2O4 — CID 6375905

IUPACmethyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C19H15BrN2O4/c1-26-18(24)14-6-2-12(3-7-14)10-16-17(23)22(19(25)21-16)11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3,(H,21,25)/b16-10+
InChIKeyYQILZTFYLFUYBO-MHWRWJLKSA-N
MW415.24 g/mol
LogP3.33
Rot. Bonds4

About methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate

methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate (PubChem CID 6375905) has the molecular formula C19H15BrN2O4 and a molecular weight of 415.24 g/mol. Its IUPAC name is methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
PubChem CID6375905
Molecular FormulaC19H15BrN2O4
Molecular Weight415.24 g/mol
Exact Mass414.02
IUPAC Namemethyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C19H15BrN2O4/c1-26-18(24)14-6-2-12(3-7-14)10-16-17(23)22(19(25)21-16)11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3,(H,21,25)/b16-10+
InChIKeyYQILZTFYLFUYBO-MHWRWJLKSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 53.33
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'}

Analyze methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 6377358
3-[(4-bromophenyl)methyl]-5-[(4-bromophenyl)methylidene]imidazolidine-2,4-dione
CID 3656604
3-[(4-bromophenyl)methyl]-5-[(4-tert-butylphenyl)methylidene]imidazolidine-2,4-dione
CID 6620738
methyl 5-[[(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404429
(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126243860
3-[(4-bromophenyl)methyl]-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2913448
methyl 4-[(1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
CID 804620
2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 124664677
methyl 5-[[(4Z)-4-[[2-(4-bromobenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126415048
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2339217
4-[[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide
CID 7897314
3-[(4-bromophenyl)methyl]-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2910779

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate (CID 6375905) is methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
The InChIKey is YQILZTFYLFUYBO-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H15BrN2O4/c1-26-18(24)14-6-2-12(3-7-14)10-16-17(23)22(19(25)21-16)11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3,(H,21,25)/b16-10+.
What are the key properties of methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate?
methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate has a molecular weight of 415.24 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate is sourced from PubChem (CID 6375905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).