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

C22H14N4O6 — CID 26476141

IUPAC(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C22H14N4O6/c27-20-13-16(25(29)30)10-11-19(20)24-21(14-6-2-1-3-7-14)23-17(22(24)28)12-15-8-4-5-9-18(15)26(31)32/h1-13,27H/b17-12+
InChIKeyPNMCUIYFTXKUEA-SFQUDFHCSA-N
MW430.38 g/mol
LogP4.04
Rot. Bonds5

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

(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 26476141) has the molecular formula C22H14N4O6 and a molecular weight of 430.38 g/mol. Its IUPAC name is (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID26476141
Molecular FormulaC22H14N4O6
Molecular Weight430.38 g/mol
Exact Mass430.09
IUPAC Name(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C22H14N4O6/c27-20-13-16(25(29)30)10-11-19(20)24-21(14-6-2-1-3-7-14)23-17(22(24)28)12-15-8-4-5-9-18(15)26(31)32/h1-13,27H/b17-12+
InChIKeyPNMCUIYFTXKUEA-SFQUDFHCSA-N
XLogP4.04
TPSA139.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 26476138
3-(2-hydroxy-4-nitrophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimidazol-4-one
CID 3672275
3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 1335990
(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one
CID 7343823
(5Z)-3-(4-benzoylphenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 10814340
3-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 135822044
(5Z)-5-[(2-nitrophenyl)methylidene]-3-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenylimidazol-4-one
CID 5471792
(5Z)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 2270690
(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one
CID 26476241
4-nitro-2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenolate
CID 7345375
5-[(2-chlorophenyl)methylidene]-3-[(4-nitrophenyl)methylideneamino]-2-phenylimidazol-4-one
CID 3079698
(5Z)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one
CID 5471430

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one (CID 26476141) is (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one is O=C1/C(=C\c2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is PNMCUIYFTXKUEA-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H14N4O6/c27-20-13-16(25(29)30)10-11-19(20)24-21(14-6-2-1-3-7-14)23-17(22(24)28)12-15-8-4-5-9-18(15)26(31)32/h1-13,27H/b17-12+.
What are the key properties of (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 430.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 26476141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).