(1E,6E)-1,7-Bis[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]hepta-1,6-diene-3,5-dione
Inhibitor information
- CovInDB Inhibitor
- CI001053
- Name
- (1E,6E)-1,7-Bis[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]hepta-1,6-diene-3,5-dione
- Molecular Formula
- C31H36O6
- Molecular Weight
- 504.6 g/mol
- Structure
-
- IUPAC Name
- (1E,6E)-1,7-bis[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]hepta-1,6-diene-3,5-dione
- InChI
- InChI=1S/C31H36O6/c1-22(2)15-17-36-28-13-9-24(19-30(28)34-5)7-11-26(32)21-27(33)12-8-25-10-14-29(31(20-25)35-6)37-18-16-23(3)4/h7-16,19-20H,17-18,21H2,1-6H3/b11-7+,12-8+
- InChI Key
- MAEMKXZOQHJAPG-MKICQXMISA-N
- Canonical SMILES
- COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC=C(C)C)c(OC)c2)ccc1OCC=C(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
504.6 g/mol
Computed by RDKit
- logP
-
5.09
Computed by ALOGPS
- logS
-
-6.34
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
14
Computed by RDKit
- Topological Polar Surface Area
-
71.06 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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