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

C19H18N2O3Se — CID 169047335

IUPAC(5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one
SMILESCN1C(=[Se])N(CCc2ccccc2)C(=O)/C1=C\c1cccc(O)c1O
InChIInChI=1S/C19H18N2O3Se/c1-20-15(12-14-8-5-9-16(22)17(14)23)18(24)21(19(20)25)11-10-13-6-3-2-4-7-13/h2-9,12,22-23H,10-11H2,1H3/b15-12+
InChIKeyUFQXJEFJBPOFFR-NTCAYCPXSA-N
MW401.32 g/mol
LogP1.71
Rot. Bonds4

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

(5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one (PubChem CID 169047335) has the molecular formula C19H18N2O3Se and a molecular weight of 401.32 g/mol. Its IUPAC name is (5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one
PubChem CID169047335
Molecular FormulaC19H18N2O3Se
Molecular Weight401.32 g/mol
Exact Mass402.05
IUPAC Name(5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one
SMILESCN1C(=[Se])N(CCc2ccccc2)C(=O)/C1=C\c1cccc(O)c1O
InChIInChI=1S/C19H18N2O3Se/c1-20-15(12-14-8-5-9-16(22)17(14)23)18(24)21(19(20)25)11-10-13-6-3-2-4-7-13/h2-9,12,22-23H,10-11H2,1H3/b15-12+
InChIKeyUFQXJEFJBPOFFR-NTCAYCPXSA-N
XLogP1.71
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 51.71
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)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one (CID 169047335) is (5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one is CN1C(=[Se])N(CCc2ccccc2)C(=O)/C1=C\c1cccc(O)c1O.
What is the InChIKey of (5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one?
The InChIKey is UFQXJEFJBPOFFR-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H18N2O3Se/c1-20-15(12-14-8-5-9-16(22)17(14)23)18(24)21(19(20)25)11-10-13-6-3-2-4-7-13/h2-9,12,22-23H,10-11H2,1H3/b15-12+.
What are the key properties of (5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one?
(5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one has a molecular weight of 401.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one is sourced from PubChem (CID 169047335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).