2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate

C23H32N2O6 — CID 67905338

IUPAC2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate
SMILESCCCCC(CC)COC(=O)CCN1C(=O)N/C(=C/c2cccc(OC)c2OC)C1=O
InChIInChI=1S/C23H32N2O6/c1-5-7-9-16(6-2)15-31-20(26)12-13-25-22(27)18(24-23(25)28)14-17-10-8-11-19(29-3)21(17)30-4/h8,10-11,14,16H,5-7,9,12-13,15H2,1-4H3,(H,24,28)/b18-14+
InChIKeyKCJVQLZXYBDMEU-NBVRZTHBSA-N
MW432.52 g/mol
LogP3.75
Rot. Bonds12

About 2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate

2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate (PubChem CID 67905338) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate
PubChem CID67905338
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate
SMILESCCCCC(CC)COC(=O)CCN1C(=O)N/C(=C/c2cccc(OC)c2OC)C1=O
InChIInChI=1S/C23H32N2O6/c1-5-7-9-16(6-2)15-31-20(26)12-13-25-22(27)18(24-23(25)28)14-17-10-8-11-19(29-3)21(17)30-4/h8,10-11,14,16H,5-7,9,12-13,15H2,1-4H3,(H,24,28)/b18-14+
InChIKeyKCJVQLZXYBDMEU-NBVRZTHBSA-N
XLogP3.75
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate (CID 67905338) is 2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate is CCCCC(CC)COC(=O)CCN1C(=O)N/C(=C/c2cccc(OC)c2OC)C1=O.
What is the InChIKey of 2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate?
The InChIKey is KCJVQLZXYBDMEU-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-5-7-9-16(6-2)15-31-20(26)12-13-25-22(27)18(24-23(25)28)14-17-10-8-11-19(29-3)21(17)30-4/h8,10-11,14,16H,5-7,9,12-13,15H2,1-4H3,(H,24,28)/b18-14+.
What are the key properties of 2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate?
2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate has a molecular weight of 432.52 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]propanoate is sourced from PubChem (CID 67905338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).