(E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one

C18H22N2O — CID 135232094

IUPAC(E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
SMILESC/C(=C\c1c(C)c(C)c(C)c(C)c1C)C(=O)n1ccnc1
InChIInChI=1S/C18H22N2O/c1-11(18(21)20-8-7-19-10-20)9-17-15(5)13(3)12(2)14(4)16(17)6/h7-10H,1-6H3/b11-9+
InChIKeyYSUZBDMDSXQNHM-PKNBQFBNSA-N
MW282.39 g/mol
LogP4.17
Rot. Bonds2

About (E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one

(E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one (PubChem CID 135232094) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is (E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
PubChem CID135232094
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name(E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
SMILESC/C(=C\c1c(C)c(C)c(C)c(C)c1C)C(=O)n1ccnc1
InChIInChI=1S/C18H22N2O/c1-11(18(21)20-8-7-19-10-20)9-17-15(5)13(3)12(2)14(4)16(17)6/h7-10H,1-6H3/b11-9+
InChIKeyYSUZBDMDSXQNHM-PKNBQFBNSA-N
XLogP4.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.17
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-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one
CID 130281378
1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one
CID 78015757
ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one
CID 145229191
imidazol-1-yl-(2-methyl-3-pyridinyl)methanone
CID 66563654
buta-1,3-diene;ethane;1-imidazol-1-ylethanone
CID 143773294
S-methyl imidazole-1-carbothioate
CID 59105486
1-imidazol-1-ylethanone;quinoline
CID 161093040
(3-chloro-2-methylphenyl)-imidazol-1-ylmethanone
CID 110463733
4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile
CID 54286831
N-(5-methyl-3-pyridinyl)imidazole-1-carboxamide
CID 107586878
N-acetyl-N-(2-hydroxyethyl)imidazole-1-carboxamide
CID 54364039
methyl hydrogen carbonate;1-prop-1-en-2-ylimidazole
CID 174740575

Frequently Asked Questions

What is the IUPAC name of (E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one (CID 135232094) is (E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one is C/C(=C\c1c(C)c(C)c(C)c(C)c1C)C(=O)n1ccnc1.
What is the InChIKey of (E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
The InChIKey is YSUZBDMDSXQNHM-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H22N2O/c1-11(18(21)20-8-7-19-10-20)9-17-15(5)13(3)12(2)14(4)16(17)6/h7-10H,1-6H3/b11-9+.
What are the key properties of (E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
(E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one has a molecular weight of 282.39 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 135232094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).