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

C22H16N4O3 — CID 1256143

IUPAC3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1C(=Cc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1Nc1ccccc1
InChIInChI=1S/C22H16N4O3/c27-22-20(15-16-8-7-13-19(14-16)26(28)29)23-21(17-9-3-1-4-10-17)25(22)24-18-11-5-2-6-12-18/h1-15,24H
InChIKeyHJCINLAINBBZHZ-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.25
Rot. Bonds5

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

3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 1256143) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID1256143
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one
SMILESO=C1C(=Cc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1Nc1ccccc1
InChIInChI=1S/C22H16N4O3/c27-22-20(15-16-8-7-13-19(14-16)26(28)29)23-21(17-9-3-1-4-10-17)25(22)24-18-11-5-2-6-12-18/h1-15,24H
InChIKeyHJCINLAINBBZHZ-UHFFFAOYSA-N
XLogP4.25
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-5-[(3-nitrophenyl)methylidene]-3-[[[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]methylamino]-2-phenylimidazol-4-one
CID 5471430
(5Z)-3-anilino-2-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]imidazol-4-one
CID 1034537
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(5E)-3-(4-methoxyanilino)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1273965
(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one
CID 26476241
3-[[4,6-bis(2-hydroxy-4-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 11980224
5-[(4-hydroxyphenyl)methylidene]-3-(4-methoxyanilino)-2-phenylimidazol-4-one
CID 1275583
3-[[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]amino]indol-2-one
CID 3576922
2-[[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-N-(4-nitrophenyl)acetamide
CID 10624717
2-[3-(4-methoxyphenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide
CID 11621686
(5Z)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 2270690
N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide
CID 1275624

Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of 3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one (CID 1256143) is 3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for 3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for 3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one is O=C1C(=Cc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1Nc1ccccc1.
What is the InChIKey of 3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is HJCINLAINBBZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-22-20(15-16-8-7-13-19(14-16)26(28)29)23-21(17-9-3-1-4-10-17)25(22)24-18-11-5-2-6-12-18/h1-15,24H.
What are the key properties of 3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 384.40 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 1256143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).