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

C22H14ClN3O3 — CID 1335990

IUPAC3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1C(=Cc2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClN3O3/c23-17-10-12-18(13-11-17)25-21(15-6-2-1-3-7-15)24-19(22(25)27)14-16-8-4-5-9-20(16)26(28)29/h1-14H
InChIKeyBCDPERDUAALSBI-UHFFFAOYSA-N
MW403.83 g/mol
LogP5.08
Rot. Bonds4

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

3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 1335990) has the molecular formula C22H14ClN3O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID1335990
Molecular FormulaC22H14ClN3O3
Molecular Weight403.83 g/mol
Exact Mass403.07
IUPAC Name3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1C(=Cc2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClN3O3/c23-17-10-12-18(13-11-17)25-21(15-6-2-1-3-7-15)24-19(22(25)27)14-16-8-4-5-9-20(16)26(28)29/h1-14H
InChIKeyBCDPERDUAALSBI-UHFFFAOYSA-N
XLogP5.08
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.83
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 26476141
(5Z)-2-(4-chlorophenyl)-5-[(2-fluorophenyl)methylidene]-3-(4-hydroxyphenyl)imidazol-4-one
CID 1273357
(5Z)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 2270690
(5Z)-3-(4-benzoylphenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 10814340
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate
CID 7832187
4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid
CID 3674032
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide
CID 164620800
(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
N-[4-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 26476937
(5E)-3-(2-hydroxy-4-nitrophenyl)-5-[(2-hydroxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 26476138
3-chloro-4-methoxy-N-[4-[2-[(4Z)-4-[(2-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 5472210

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of 3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one (CID 1335990) is 3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one is O=C1C(=Cc2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is BCDPERDUAALSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3/c23-17-10-12-18(13-11-17)25-21(15-6-2-1-3-7-15)24-19(22(25)27)14-16-8-4-5-9-20(16)26(28)29/h1-14H.
What are the key properties of 3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 403.83 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(2-nitrophenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 1335990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).