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CAS 215304-94-2 1,4-Bis[4-(11-acryloyloxyundecyloxy)benzoyloxy]-2-methylbenzene molecular structure lightbox
CAS RN: 215304-94-2

1,4-Bis[4-(11-acryloyloxyundecyloxy)benzoyloxy]-2-methylbenzene

  • Product code: SSC-103178
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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: 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 215304-94-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

215304-94-2 / [3-methyl-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate

Standard CAS: 215304-94-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215304-94-2
Multi CAS
No
Molecular Formula
C49H64O10
Molecular Weight
813.000000
Exact Mass
812.449948
SMILES
CC1=C(C=CC(=C1)OC(=O)C2=CC=C(C=C2)OCCCCCCCCCCCOC(=O)C=C)OC(=O)C3=CC=C(C=C3)OCCCCCCCCCCCOC(=O)C=C
InChI
InChI=1S/C49H64O10/c1-4-46(50)56-36-22-18-14-10-6-8-12-16-20-34-54-42-28-24-40(25-29-42)48(52)58-44-32-33-45(39(3)38-44)59-49(53)41-26-30-43(31-27-41)55-35-21-17-13-9-7-11-15-19-23-37-57-47(51)5-2/h4-5,24-33,38H,1-2,6-23,34-37H2,3H3
InChIKey
JJNPSGLDUBIEBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
18
Fraction Csp3
0.47
Rotatable bonds
32
H-bond acceptors
10
Molar refractivity
230.39
TPSA
123.66

LogP / Solubility

WLOGP
11.67
MLOGP
10.34
XLogP3
14.3
Consensus LogP
12.1
Log S (ESOL)
-10.35
Class (ESOL)
Insoluble
Log S (Ali)
-14.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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