(5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one

C16H18N2O3Se — CID 168679499

IUPAC(5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one
SMILESCN1C(=[Se])N(C2CCCC2)C(=O)/C1=C\c1ccc(O)c(O)c1
InChIInChI=1S/C16H18N2O3Se/c1-17-12(8-10-6-7-13(19)14(20)9-10)15(21)18(16(17)22)11-4-2-3-5-11/h6-9,11,19-20H,2-5H2,1H3/b12-8+
InChIKeyPVUDGEJLEVMZMA-XYOKQWHBSA-N
MW365.29 g/mol
LogP1.41
Rot. Bonds2

About (5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one

(5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one (PubChem CID 168679499) has the molecular formula C16H18N2O3Se and a molecular weight of 365.29 g/mol. Its IUPAC name is (5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one
PubChem CID168679499
Molecular FormulaC16H18N2O3Se
Molecular Weight365.29 g/mol
Exact Mass366.05
IUPAC Name(5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one
SMILESCN1C(=[Se])N(C2CCCC2)C(=O)/C1=C\c1ccc(O)c(O)c1
InChIInChI=1S/C16H18N2O3Se/c1-17-12(8-10-6-7-13(19)14(20)9-10)15(21)18(16(17)22)11-4-2-3-5-11/h6-9,11,19-20H,2-5H2,1H3/b12-8+
InChIKeyPVUDGEJLEVMZMA-XYOKQWHBSA-N
XLogP1.41
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one (CID 168679499) is (5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one is CN1C(=[Se])N(C2CCCC2)C(=O)/C1=C\c1ccc(O)c(O)c1.
What is the InChIKey of (5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one?
The InChIKey is PVUDGEJLEVMZMA-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H18N2O3Se/c1-17-12(8-10-6-7-13(19)14(20)9-10)15(21)18(16(17)22)11-4-2-3-5-11/h6-9,11,19-20H,2-5H2,1H3/b12-8+.
What are the key properties of (5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one?
(5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one has a molecular weight of 365.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclopentyl-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-2-selanylideneimidazolidin-4-one is sourced from PubChem (CID 168679499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).