(E)-1-(4-heptylphenyl)but-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002622
- Name
- (E)-1-(4-heptylphenyl)but-2-en-1-one
- Molecular Formula
- C17H24O
- Molecular Weight
- 244.18 g/mol
- Structure
-
- IUPAC Name
- (E)-1-(4-heptylphenyl)but-2-en-1-one
- InChI
- InChI=1S/C17H24O/c1-3-5-6-7-8-10-15-11-13-16(14-12-15)17(18)9-4-2/h4,9,11-14H,3,5-8,10H2,1-2H3/b9-4+
- InChI Key
- LCSOCUYXJADQCV-RUDMXATFSA-N
- Canonical SMILES
- C/C=C/C(=O)c1ccc(CCCCCCC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
244.18 g/mol
Computed by RDKit
- logP
-
5.88
Computed by ALOGPS
- logS
-
-6.23
Computed by ALOGPS
- Heavy Atom Count
-
18
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
1
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
17.07 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.