(E)-1-(4-heptylphenyl)-3-phenyl-prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI002626
- Name
- (E)-1-(4-heptylphenyl)-3-phenyl-prop-2-en-1-one
- Molecular Formula
- C22H26O
- Molecular Weight
- 306.2 g/mol
- Structure
-
- IUPAC Name
- (E)-1-(4-heptylphenyl)-3-phenyl-prop-2-en-1-one
- InChI
- InChI=1S/C22H26O/c1-2-3-4-5-7-12-20-13-16-21(17-14-20)22(23)18-15-19-10-8-6-9-11-19/h6,8-11,13-18H,2-5,7,12H2,1H3/b18-15+
- InChI Key
- IYQXHSFSCRDACY-OBGWFSINSA-N
- Canonical SMILES
- CCCCCCCc1ccc(C(=O)/C=C/c2ccccc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
306.2 g/mol
Computed by RDKit
- logP
-
6.5
Computed by ALOGPS
- logS
-
-7.31
Computed by ALOGPS
- Heavy Atom Count
-
23
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
1
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
9
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.