(1E,6E)-1,7-Bis[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-4,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]hepta-1,6-diene-3,5-dione

CovInDB Inhibitor

CI001826

Name

(1E,6E)-1,7-Bis[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-4,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]hepta-1,6-diene-3,5-dione

Molecular Formula

C₆₁H₈₄O₆

Molecular Weight

913.3 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(1E,6E)-1,7-bis[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxy-phenyl]-4,4-bis[(2E)-3,7-dimethylocta-2,6-dienyl]hepta-1,6-diene-3,5-dione

InChI

InChI=1S/C61H84O6/c1-45(2)19-15-23-49(9)35-39-61(40-36-50(10)24-16-20-46(3)4,59(62)33-29-53-27-31-55(57(43-53)64-13)66-41-37-51(11)25-17-21-47(5)6)60(63)34-30-54-28-32-56(58(44-54)65-14)67-42-38-52(12)26-18-22-48(7)8/h19-22,27-38,43-44H,15-18,23-26,39-42H2,1-14H3/b33-29+,34-30+,49-35+,50-36+,51-37+,52-38+

InChI Key

PIEACPSHPUMAIE-FKTZWMEISA-N

Canonical SMILES

COc1cc(/C=C/C(=O)C(C/C=C(\C)CCC=C(C)C)(C/C=C(\C)CCC=C(C)C)C(=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.

Molecular Weight

913.3 g/mol

Computed by RDKit

logP

9.19

Computed by ALOGPS

logS

-6.85

Computed by ALOGPS

Heavy Atom Count

67

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

30

Computed by RDKit

Topological Polar Surface Area

71.06 Ų

Computed by RDKit

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