ethyl (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoate
Inhibitor information
- CovInDB Inhibitor
- CI006867
- Name
- ethyl (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoate
- Molecular Formula
- C13H10F6O2
- Molecular Weight
- 312.0584989 g/mol
- Structure
-
- IUPAC Name
- ethyl (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoate
- InChI
- InChI=1S/C13H10F6O2/c1-2-21-11(20)4-3-8-5-9(12(14,15)16)7-10(6-8)13(17,18)19/h3-7H,2H2,1H3/b4-3+
- InChI Key
- HAOZCPUVSGROSH-ONEGZZNKSA-N
- Canonical SMILES
- CCOC(=O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
312.0584989 g/mol
Computed by RDKit
- logP
-
4.46
Computed by ALOGPS
- logS
-
-4.34
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
26.3 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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reactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.