(2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid

C15H16N2O6 — CID 1121557

IUPAC(2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(/C=C2/NC(=O)NC2=O)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C15H16N2O6/c1-3-22-12-7-9(6-10-13(18)17-15(21)16-10)4-5-11(12)23-8(2)14(19)20/h4-8H,3H2,1-2H3,(H,19,20)(H2,16,17,18,21)/b10-6+/t8-/m1/s1
InChIKeyZYQZMIDWCRJPME-VSBFRKNKSA-N
MW320.30 g/mol
LogP1.12
Rot. Bonds6

About (2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid

(2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 1121557) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is (2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
PubChem CID1121557
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name(2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(/C=C2/NC(=O)NC2=O)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C15H16N2O6/c1-3-22-12-7-9(6-10-13(18)17-15(21)16-10)4-5-11(12)23-8(2)14(19)20/h4-8H,3H2,1-2H3,(H,19,20)(H2,16,17,18,21)/b10-6+/t8-/m1/s1
InChIKeyZYQZMIDWCRJPME-VSBFRKNKSA-N
XLogP1.12
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 2913352
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 697071
(2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 963234
4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate
CID 7371539
(2R)-2-[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 1324184
2-[2-ethoxy-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135500589
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 2284957
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7927974
(2S)-2-[2-ethoxy-4-[(Z)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2244025
2-[2-ethoxy-4-[(E)-[2-(4-hydroxy-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941677
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2189796
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 3938732

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid (CID 1121557) is (2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid is CCOc1cc(/C=C2/NC(=O)NC2=O)ccc1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid?
The InChIKey is ZYQZMIDWCRJPME-VSBFRKNKSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-3-22-12-7-9(6-10-13(18)17-15(21)16-10)4-5-11(12)23-8(2)14(19)20/h4-8H,3H2,1-2H3,(H,19,20)(H2,16,17,18,21)/b10-6+/t8-/m1/s1.
What are the key properties of (2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid?
(2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 320.30 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 1121557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).