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

C18H16N2O3Se — CID 169047324

IUPAC(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(O)c(O)c3)N(C)C2=[Se])cc1
InChIInChI=1S/C18H16N2O3Se/c1-11-3-6-13(7-4-11)20-17(23)14(19(2)18(20)24)9-12-5-8-15(21)16(22)10-12/h3-10,21-22H,1-2H3/b14-9+
InChIKeyJHBSKEQGANFMRX-NTEUORMPSA-N
MW387.30 g/mol
LogP1.98
Rot. Bonds2

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

(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one (PubChem CID 169047324) has the molecular formula C18H16N2O3Se and a molecular weight of 387.30 g/mol. Its IUPAC name is (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one
PubChem CID169047324
Molecular FormulaC18H16N2O3Se
Molecular Weight387.30 g/mol
Exact Mass388.03
IUPAC Name(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(O)c(O)c3)N(C)C2=[Se])cc1
InChIInChI=1S/C18H16N2O3Se/c1-11-3-6-13(7-4-11)20-17(23)14(19(2)18(20)24)9-12-5-8-15(21)16(22)10-12/h3-10,21-22H,1-2H3/b14-9+
InChIKeyJHBSKEQGANFMRX-NTEUORMPSA-N
XLogP1.98
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 51.98
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-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one (CID 169047324) is (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccc(O)c(O)c3)N(C)C2=[Se])cc1.
What is the InChIKey of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one?
The InChIKey is JHBSKEQGANFMRX-NTEUORMPSA-N. The full InChI is InChI=1S/C18H16N2O3Se/c1-11-3-6-13(7-4-11)20-17(23)14(19(2)18(20)24)9-12-5-8-15(21)16(22)10-12/h3-10,21-22H,1-2H3/b14-9+.
What are the key properties of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one?
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one has a molecular weight of 387.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-1-methyl-3-(4-methylphenyl)-2-selanylideneimidazolidin-4-one is sourced from PubChem (CID 169047324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).