(5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one

C21H21N3O4 — CID 6531449

IUPAC(5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one
SMILESCC1=NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)N1c1cc(C(C)C)c(O)cc1C
InChIInChI=1S/C21H21N3O4/c1-12(2)17-11-18(13(3)8-20(17)25)23-14(4)22-21(26)19(23)10-15-6-5-7-16(9-15)24(27)28/h5-12,25H,1-4H3/b19-10+
InChIKeyUYEFHRJLIXUMKK-VXLYETTFSA-N
MW379.42 g/mol
LogP4.54
Rot. Bonds4

About (5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one

(5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one (PubChem CID 6531449) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one
PubChem CID6531449
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one
SMILESCC1=NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)N1c1cc(C(C)C)c(O)cc1C
InChIInChI=1S/C21H21N3O4/c1-12(2)17-11-18(13(3)8-20(17)25)23-14(4)22-21(26)19(23)10-15-6-5-7-16(9-15)24(27)28/h5-12,25H,1-4H3/b19-10+
InChIKeyUYEFHRJLIXUMKK-VXLYETTFSA-N
XLogP4.54
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.54
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'}

Analyze (5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(3-aminophenyl)methylidene]-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylimidazol-4-one
CID 6531440
(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2180842
ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410
(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200
5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
CID 71958288
(4Z)-2-(4-methylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-thiazol-5-one
CID 5293905
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713784
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23733601

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one?
The IUPAC name of (5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one (CID 6531449) is (5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one is CC1=NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)N1c1cc(C(C)C)c(O)cc1C.
What is the InChIKey of (5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one?
The InChIKey is UYEFHRJLIXUMKK-VXLYETTFSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12(2)17-11-18(13(3)8-20(17)25)23-14(4)22-21(26)19(23)10-15-6-5-7-16(9-15)24(27)28/h5-12,25H,1-4H3/b19-10+.
What are the key properties of (5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one?
(5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one has a molecular weight of 379.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 6531449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).