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CAS 1657023-39-6 (1E,6E)-1,7-Bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-1,6-heptadiene-3,5-dione molecular structure lightbox
CAS RN: 1657023-39-6

(1E,6E)-1,7-Bis[4-hydroxy-3-(trifluoromethoxy)phenyl]-1,6-heptadiene-3,5-dione

  • Product code: SSC-072376
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1657023-39-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1657023-39-6 / (1E,6E)-1,7-bis[4-hydroxy-3-(trifluoromethoxy)phenyl]hepta-1,6-diene-3,5-dione

Standard CAS: 1657023-39-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1657023-39-6
Multi CAS
No
Molecular Formula
C21H14F6O6
Molecular Weight
476.300000
Exact Mass
476.069457
SMILES
C1=CC(=C(C=C1/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC(F)(F)F)OC(F)(F)F)O
InChI
InChI=1S/C21H14F6O6/c22-20(23,24)32-18-9-12(3-7-16(18)30)1-5-14(28)11-15(29)6-2-13-4-8-17(31)19(10-13)33-21(25,26)27/h1-10,30-31H,11H2/b5-1+,6-2+
InChIKey
VYZIRWXDHRZJKK-IJIVKGSJSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
102.28
TPSA
93.06

LogP / Solubility

WLOGP
5.15
MLOGP
4.57
XLogP3
5.6
Consensus LogP
5.11
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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