(E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one

C37H34N2O — CID 118917062

IUPAC(E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1
InChIInChI=1S/C37H34N2O/c40-36(30-16-5-1-6-17-30)26-25-29-15-13-14-24-34(29)35-27-39(28-38-35)37(31-18-7-2-8-19-31,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h2-4,7-15,18-28,30H,1,5-6,16-17H2/b26-25+
InChIKeyNAYRFZCIODEEIM-OCEACIFDSA-N
MW522.69 g/mol
LogP8.55
Rot. Bonds8

About (E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one

(E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (PubChem CID 118917062) has the molecular formula C37H34N2O and a molecular weight of 522.69 g/mol. Its IUPAC name is (E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
PubChem CID118917062
Molecular FormulaC37H34N2O
Molecular Weight522.69 g/mol
Exact Mass522.27
IUPAC Name(E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1
InChIInChI=1S/C37H34N2O/c40-36(30-16-5-1-6-17-30)26-25-29-15-13-14-24-34(29)35-27-39(28-38-35)37(31-18-7-2-8-19-31,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h2-4,7-15,18-28,30H,1,5-6,16-17H2/b26-25+
InChIKeyNAYRFZCIODEEIM-OCEACIFDSA-N
XLogP8.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-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

2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-phenylethanone
CID 66558380
1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 70914178
1-[2-(4-Cyclohexylphenyl)-2-oxoethyl]-3-phenyl-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1399321
1-[2-Phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]phenyl]propan-1-one
CID 44157274
1-[2-Phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]phenyl]butan-1-one
CID 44158207
1-((3r,5r,7r)-adamantan-1-yl)-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol
CID 122628885
1-Azolyl-4-phenyl-2-butanone, 21
CID 25141508
1-Azolyl-4-phenyl-2-butanone, 24
CID 25141760
US10189791, CDDO-Phenyl-Im 2
CID 118912679
1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
CID 122499251
1-(1-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanone
CID 138962006
1-(1-adamantyl)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanone
CID 138962007

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (CID 118917062) is (E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1.
What is the InChIKey of (E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The InChIKey is NAYRFZCIODEEIM-OCEACIFDSA-N. The full InChI is InChI=1S/C37H34N2O/c40-36(30-16-5-1-6-17-30)26-25-29-15-13-14-24-34(29)35-27-39(28-38-35)37(31-18-7-2-8-19-31,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h2-4,7-15,18-28,30H,1,5-6,16-17H2/b26-25+.
What are the key properties of (E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
(E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one has a molecular weight of 522.69 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclohexyl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118917062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).