(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one

C22H15N3O5 — CID 26476138

IUPAC(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C\c2ccccc2O)N=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C22H15N3O5/c26-19-9-5-4-8-15(19)12-17-22(28)24(21(23-17)14-6-2-1-3-7-14)18-11-10-16(25(29)30)13-20(18)27/h1-13,26-27H/b17-12+
InChIKeyPYCGYCGXVFWUQY-SFQUDFHCSA-N
MW401.38 g/mol
LogP3.84
Rot. Bonds4

About (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one

(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 26476138) has the molecular formula C22H15N3O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID26476138
Molecular FormulaC22H15N3O5
Molecular Weight401.38 g/mol
Exact Mass401.10
IUPAC Name(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C\c2ccccc2O)N=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C22H15N3O5/c26-19-9-5-4-8-15(19)12-17-22(28)24(21(23-17)14-6-2-1-3-7-14)18-11-10-16(25(29)30)13-20(18)27/h1-13,26-27H/b17-12+
InChIKeyPYCGYCGXVFWUQY-SFQUDFHCSA-N
XLogP3.84
TPSA116.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one (CID 26476138) is (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one is O=C1/C(=C\c2ccccc2O)N=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is PYCGYCGXVFWUQY-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H15N3O5/c26-19-9-5-4-8-15(19)12-17-22(28)24(21(23-17)14-6-2-1-3-7-14)18-11-10-16(25(29)30)13-20(18)27/h1-13,26-27H/b17-12+.
What are the key properties of (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one?
(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 401.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 26476138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).