(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione

C16H12Br2N2O3 — CID 126132915

IUPAC(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1Br
InChIInChI=1S/C16H12Br2N2O3/c1-3-5-20-15(21)13(19-16(20)22)9-10-7-11(17)14(12(18)8-10)23-6-4-2/h2-3,7-9H,1,5-6H2,(H,19,22)/b13-9+
InChIKeyLOBWEZFYSOXAIY-UKTHLTGXSA-N
MW440.09 g/mol
LogP3.30
Rot. Bonds5

About (5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione

(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione (PubChem CID 126132915) has the molecular formula C16H12Br2N2O3 and a molecular weight of 440.09 g/mol. Its IUPAC name is (5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
PubChem CID126132915
Molecular FormulaC16H12Br2N2O3
Molecular Weight440.09 g/mol
Exact Mass437.92
IUPAC Name(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1Br
InChIInChI=1S/C16H12Br2N2O3/c1-3-5-20-15(21)13(19-16(20)22)9-10-7-11(17)14(12(18)8-10)23-6-4-2/h2-3,7-9H,1,5-6H2,(H,19,22)/b13-9+
InChIKeyLOBWEZFYSOXAIY-UKTHLTGXSA-N
XLogP3.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.09
LogP ≤ 53.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132113
(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126134839
(5E)-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126133083
5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5172924
(5E)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126145696
(5E)-5-[(3-bromo-4-butan-2-yloxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 6068274
(5E)-5-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126154456
(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126239201
(5Z)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 2300593
(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126053201
(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2292797
2-[2-bromo-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126138520

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione (CID 126132915) is (5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione is C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1Br.
What is the InChIKey of (5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The InChIKey is LOBWEZFYSOXAIY-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H12Br2N2O3/c1-3-5-20-15(21)13(19-16(20)22)9-10-7-11(17)14(12(18)8-10)23-6-4-2/h2-3,7-9H,1,5-6H2,(H,19,22)/b13-9+.
What are the key properties of (5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione has a molecular weight of 440.09 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione is sourced from PubChem (CID 126132915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).