2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate

C15H11N2O5- — CID 7457874

IUPAC2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate
SMILESC#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1
InChIInChI=1S/C15H12N2O5/c1-2-7-22-11-5-3-10(4-6-11)8-12-14(20)17(9-13(18)19)15(21)16-12/h1,3-6,8H,7,9H2,(H,16,21)(H,18,19)/p-1/b12-8+
InChIKeyUXKQCXHYKHXKMC-XYOKQWHBSA-M
MW299.26 g/mol
LogP-0.66
Rot. Bonds5

About 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate

2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate (PubChem CID 7457874) has the molecular formula C15H11N2O5- and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate.

Molecular Properties

Compound Name2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate
PubChem CID7457874
Molecular FormulaC15H11N2O5-
Molecular Weight299.26 g/mol
Exact Mass299.07
IUPAC Name2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate
SMILESC#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1
InChIInChI=1S/C15H12N2O5/c1-2-7-22-11-5-3-10(4-6-11)8-12-14(20)17(9-13(18)19)15(21)16-12/h1,3-6,8H,7,9H2,(H,16,21)(H,18,19)/p-1/b12-8+
InChIKeyUXKQCXHYKHXKMC-XYOKQWHBSA-M
XLogP-0.66
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(E)-[1-(carboxylatomethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 7457869
2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126236343
methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6174863
5-[(4-methoxyphenyl)methylidene]-3-(2-oxopropyl)imidazolidine-2,4-dione
CID 139624764
2-[(4E)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 7457894
4-[[4-[(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 5066560
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126251500
(5Z)-3-(furan-2-ylmethyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 98525614
2-[4-[(4-cyanophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 54409679
2-[4-[(E)-(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 7269294
methyl 2-[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3661296
2-[4-[(4-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 78415108

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate?
The IUPAC name of 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate (CID 7457874) is 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate.
What is the SMILES notation for 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate?
The canonical SMILES for 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate is C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1.
What is the InChIKey of 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate?
The InChIKey is UXKQCXHYKHXKMC-XYOKQWHBSA-M. The full InChI is InChI=1S/C15H12N2O5/c1-2-7-22-11-5-3-10(4-6-11)8-12-14(20)17(9-13(18)19)15(21)16-12/h1,3-6,8H,7,9H2,(H,16,21)(H,18,19)/p-1/b12-8+.
What are the key properties of 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate?
2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate has a molecular weight of 299.26 g/mol, XLogP of -0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]acetate is sourced from PubChem (CID 7457874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).