(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one

C22H22N2O — CID 19541225

IUPAC(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C22H22N2O/c1-22(2,3)19-9-4-17(5-10-19)6-13-21(25)18-7-11-20(12-8-18)24-15-14-23-16-24/h4-16H,1-3H3/b13-6+
InChIKeyORQUITQBXUHLFC-AWNIVKPZSA-N
MW330.43 g/mol
LogP5.07
Rot. Bonds4

About (E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one

(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19541225) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
PubChem CID19541225
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C22H22N2O/c1-22(2,3)19-9-4-17(5-10-19)6-13-21(25)18-7-11-20(12-8-18)24-15-14-23-16-24/h4-16H,1-3H3/b13-6+
InChIKeyORQUITQBXUHLFC-AWNIVKPZSA-N
XLogP5.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
4-tert-butyl-N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]benzamide
CID 47007350
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
(E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione
CID 125485189
(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 19541191
(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17022741
(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71462183
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
(E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19569707
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19569717
(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700825

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one (CID 19541225) is (E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one is CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is ORQUITQBXUHLFC-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H22N2O/c1-22(2,3)19-9-4-17(5-10-19)6-13-21(25)18-7-11-20(12-8-18)24-15-14-23-16-24/h4-16H,1-3H3/b13-6+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 330.43 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19541225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).