(1E,6E)-1,7-Bis[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione
Inhibitor information
- CovInDB Inhibitor
- CI001840
- Name
- (1E,6E)-1,7-Bis[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]hepta-1,6-diene-3,5-dione
- Molecular Formula
- C41H52O6
- Molecular Weight
- 640.8 g/mol
- Structure
-
- IUPAC Name
- (1E,6E)-1,7-bis[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxy-phenyl]hepta-1,6-diene-3,5-dione
- InChI
- InChI=1S/C41H52O6/c1-30(2)11-9-13-32(5)23-25-46-38-21-17-34(27-40(38)44-7)15-19-36(42)29-37(43)20-16-35-18-22-39(41(28-35)45-8)47-26-24-33(6)14-10-12-31(3)4/h11-12,15-24,27-28H,9-10,13-14,25-26,29H2,1-8H3/b19-15+,20-16+,32-23+,33-24+
- InChI Key
- ZOMGRILLUAFNOQ-XWFCZIMXSA-N
- Canonical SMILES
- COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c2)ccc1OC/C=C(\C)CCC=C(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
640.8 g/mol
Computed by RDKit
- logP
-
7.76
Computed by ALOGPS
- logS
-
-6.79
Computed by ALOGPS
- Heavy Atom Count
-
47
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
-
20
Computed by RDKit
- Topological Polar Surface Area
-
71.06 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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