(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione

C15H13BrN2O4 — CID 5293272

IUPAC(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESC#CCOc1c(Br)cc(/C=C2/NC(=O)NC2=O)cc1OCC
InChIInChI=1S/C15H13BrN2O4/c1-3-5-22-13-10(16)6-9(8-12(13)21-4-2)7-11-14(19)18-15(20)17-11/h1,6-8H,4-5H2,2H3,(H2,17,18,19,20)/b11-7+
InChIKeyXFJHMHIECXCRRR-YRNVUSSQSA-N
MW365.18 g/mol
LogP2.04
Rot. Bonds5

About (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione

(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione (PubChem CID 5293272) has the molecular formula C15H13BrN2O4 and a molecular weight of 365.18 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
PubChem CID5293272
Molecular FormulaC15H13BrN2O4
Molecular Weight365.18 g/mol
Exact Mass364.01
IUPAC Name(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESC#CCOc1c(Br)cc(/C=C2/NC(=O)NC2=O)cc1OCC
InChIInChI=1S/C15H13BrN2O4/c1-3-5-22-13-10(16)6-9(8-12(13)21-4-2)7-11-14(19)18-15(20)17-11/h1,6-8H,4-5H2,2H3,(H2,17,18,19,20)/b11-7+
InChIKeyXFJHMHIECXCRRR-YRNVUSSQSA-N
XLogP2.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 6163934
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3938732
2-[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
CID 7028523
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2415326
4-[[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 1334608
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139062
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine
CID 23861029
(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6898142
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3264930
N-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131180
5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3635744
(5E)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 1329690

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione (CID 5293272) is (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione is C#CCOc1c(Br)cc(/C=C2/NC(=O)NC2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione?
The InChIKey is XFJHMHIECXCRRR-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H13BrN2O4/c1-3-5-22-13-10(16)6-9(8-12(13)21-4-2)7-11-14(19)18-15(20)17-11/h1,6-8H,4-5H2,2H3,(H2,17,18,19,20)/b11-7+.
What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione?
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione has a molecular weight of 365.18 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 5293272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).