1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one

C23H17ClN2O3Se — CID 168858670

IUPAC1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one
SMILESO=C1C(=Cc2cccc(O)c2O)N(Cc2ccccc2)C(=[Se])N1c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O3Se/c24-17-9-11-18(12-10-17)26-22(29)19(13-16-7-4-8-20(27)21(16)28)25(23(26)30)14-15-5-2-1-3-6-15/h1-13,27-28H,14H2
InChIKeyMJXBYOBWEHBTLY-UHFFFAOYSA-N
MW483.81 g/mol
LogP3.90
Rot. Bonds4

About 1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one

1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one (PubChem CID 168858670) has the molecular formula C23H17ClN2O3Se and a molecular weight of 483.81 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one
PubChem CID168858670
Molecular FormulaC23H17ClN2O3Se
Molecular Weight483.81 g/mol
Exact Mass484.01
IUPAC Name1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one
SMILESO=C1C(=Cc2cccc(O)c2O)N(Cc2ccccc2)C(=[Se])N1c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O3Se/c24-17-9-11-18(12-10-17)26-22(29)19(13-16-7-4-8-20(27)21(16)28)25(23(26)30)14-15-5-2-1-3-6-15/h1-13,27-28H,14H2
InChIKeyMJXBYOBWEHBTLY-UHFFFAOYSA-N
XLogP3.90
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.81
LogP ≤ 53.90
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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Related Compounds

5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-selanylideneimidazolidin-4-one
CID 168858675
1-benzyl-5-[(3,5-dihydroxyphenyl)methylidene]-3-phenyl-2-selanylideneimidazolidin-4-one
CID 168858792
(5E)-5-[(2,3-dihydroxyphenyl)methylidene]-1-methyl-3-(2-phenylethyl)-2-selanylideneimidazolidin-4-one
CID 169047335
(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-1-ethyl-3-phenyl-2-selanylideneimidazolidin-4-one
CID 168679505
5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 978599
methyl 2-[(5Z)-3-(4-chlorophenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126079044
(5E)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-selanylideneimidazolidin-4-one
CID 168679458
(5E)-5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 44714573
(5Z)-5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126153127
(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125373
3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 91425651
(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23125331

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one (CID 168858670) is 1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one is O=C1C(=Cc2cccc(O)c2O)N(Cc2ccccc2)C(=[Se])N1c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one?
The InChIKey is MJXBYOBWEHBTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3Se/c24-17-9-11-18(12-10-17)26-22(29)19(13-16-7-4-8-20(27)21(16)28)25(23(26)30)14-15-5-2-1-3-6-15/h1-13,27-28H,14H2.
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one?
1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one has a molecular weight of 483.81 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-5-[(2,3-dihydroxyphenyl)methylidene]-2-selanylideneimidazolidin-4-one is sourced from PubChem (CID 168858670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).