(4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one

C17H20N2O4 — CID 136894594

IUPAC(4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1cc(/C=C2/N=C(C3CCC3)NC2=O)cc(OC)c1OC
InChIInChI=1S/C17H20N2O4/c1-21-13-8-10(9-14(22-2)15(13)23-3)7-12-17(20)19-16(18-12)11-5-4-6-11/h7-9,11H,4-6H2,1-3H3,(H,18,19,20)/b12-7+
InChIKeyXQBMETYPEKEMFM-KPKJPENVSA-N
MW316.36 g/mol
LogP2.38
Rot. Bonds5

About (4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one

(4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one (PubChem CID 136894594) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
PubChem CID136894594
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
SMILESCOc1cc(/C=C2/N=C(C3CCC3)NC2=O)cc(OC)c1OC
InChIInChI=1S/C17H20N2O4/c1-21-13-8-10(9-14(22-2)15(13)23-3)7-12-17(20)19-16(18-12)11-5-4-6-11/h7-9,11H,4-6H2,1-3H3,(H,18,19,20)/b12-7+
InChIKeyXQBMETYPEKEMFM-KPKJPENVSA-N
XLogP2.38
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-cyclohexyl-4-[(3,4-dimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894294
(4E)-2-cyclopentyl-4-[(2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136893767
(4E)-2-cyclobutyl-4-[(5-ethyl-2-methoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895826
(4Z)-2-cyclobutyl-4-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-imidazol-5-one
CID 136895880
(4Z)-2-cyclobutyl-4-[(2,4,6-trimethylphenyl)methylidene]-1H-imidazol-5-one
CID 136895662
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclobutyl-1H-imidazol-5-one
CID 136894648
(4E)-4-[(4-tert-butylphenyl)methylidene]-2-cyclopentyl-1H-imidazol-5-one
CID 136894286
(4Z)-2-cyclopentyl-4-[(2,4,6-trimethylphenyl)methylidene]-1H-imidazol-5-one
CID 136895663
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(oxan-4-yl)-1H-imidazol-5-one
CID 136894498
(4E)-4-[(3-bromophenyl)methylidene]-2-cyclohexyl-1H-imidazol-5-one
CID 136894603
(4E)-2-cyclopropyl-4-(pyridin-4-ylmethylidene)-1H-imidazol-5-one
CID 136893293
(4E)-2-pyridin-3-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894561

Frequently Asked Questions

What is the IUPAC name of (4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of (4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one (CID 136894594) is (4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for (4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for (4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one is COc1cc(/C=C2/N=C(C3CCC3)NC2=O)cc(OC)c1OC.
What is the InChIKey of (4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is XQBMETYPEKEMFM-KPKJPENVSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-21-13-8-10(9-14(22-2)15(13)23-3)7-12-17(20)19-16(18-12)11-5-4-6-11/h7-9,11H,4-6H2,1-3H3,(H,18,19,20)/b12-7+.
What are the key properties of (4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one?
(4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 316.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 136894594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).