2-[4-[(4-phenylphenyl)methoxy]phenyl]cycloprop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI007222
- Name
- 2-[4-[(4-phenylphenyl)methoxy]phenyl]cycloprop-2-en-1-one
- Molecular Formula
- C22H16O2
- Molecular Weight
- 312.1150298 g/mol
- Structure
-
- IUPAC Name
- 2-[4-[(4-phenylphenyl)methoxy]phenyl]cycloprop-2-en-1-one
- InChI
- InChI=1S/C22H16O2/c23-22-14-21(22)19-10-12-20(13-11-19)24-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-14H,15H2
- InChI Key
- HWPIIOMAQPXXPM-UHFFFAOYSA-N
- Canonical SMILES
- O=c1cc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
312.1150298 g/mol
Computed by RDKit
- logP
-
5.22
Computed by ALOGPS
- logS
-
-6.37
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
5
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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.