(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

C20H16BrFN2O3 — CID 126112809

IUPAC(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESC=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br
InChIInChI=1S/C20H16BrFN2O3/c1-2-9-27-18-8-7-13(10-15(18)21)11-17-19(25)24(20(26)23-17)12-14-5-3-4-6-16(14)22/h2-8,10-11H,1,9,12H2,(H,23,26)/b17-11+
InChIKeyMIXXLHSLLXXUQZ-GZTJUZNOSA-N
MW431.26 g/mol
LogP4.25
Rot. Bonds6

About (5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126112809) has the molecular formula C20H16BrFN2O3 and a molecular weight of 431.26 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID126112809
Molecular FormulaC20H16BrFN2O3
Molecular Weight431.26 g/mol
Exact Mass430.03
IUPAC Name(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESC=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br
InChIInChI=1S/C20H16BrFN2O3/c1-2-9-27-18-8-7-13(10-15(18)21)11-17-19(25)24(20(26)23-17)12-14-5-3-4-6-16(14)22/h2-8,10-11H,1,9,12H2,(H,23,26)/b17-11+
InChIKeyMIXXLHSLLXXUQZ-GZTJUZNOSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126374903
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 900298
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126076458
(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126080097
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126077344
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 2188994
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(3-methylphenyl)methylidene]imidazolidine-2,4-dione
CID 900295
2-[(4E)-4-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126238903
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126133264
(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126104379
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 1306586
(5E)-3-[(2-fluorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]imidazolidine-2,4-dione
CID 2187981

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 126112809) is (5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br.
What is the InChIKey of (5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is MIXXLHSLLXXUQZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H16BrFN2O3/c1-2-9-27-18-8-7-13(10-15(18)21)11-17-19(25)24(20(26)23-17)12-14-5-3-4-6-16(14)22/h2-8,10-11H,1,9,12H2,(H,23,26)/b17-11+.
What are the key properties of (5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 431.26 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126112809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).