![CAS 178611-06-8 Ethyl (E)-3-[4-(Benzyloxy)-3,5-dimethoxyphenyl]acrylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/178611-06-8.gif)
CAS RN: 178611-06-8
Ethyl (E)-3-[4-(Benzyloxy)-3,5-dimethoxyphenyl]acrylate
- Product code: SSC-079498
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 10g, 1g, 25g, 0.1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 10g | ≥95% | 5 In Stock | Shanghai | Inquiry |
| 1g | ≥95% | 4 In Stock | Shanghai | Inquiry |
| 25g | ≥95% | 1 In Stock | Shanghai | Inquiry |
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
178611-06-8 / ethyl (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enoate
Basic Information
CAS
178611-06-8
Multi CAS
No
Molecular Formula
C20H22O5
Molecular Weight
342.400000
Exact Mass
342.146724
SMILES
CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)OCC2=CC=CC=C2)OC
InChI
InChI=1S/C20H22O5/c1-4-24-19(21)11-10-16-12-17(22-2)20(18(13-16)23-3)25-14-15-8-6-5-7-9-15/h5-13H,4,14H2,1-3H3/b11-10+
InChIKey
GKKZGNPDSLCFAN-ZHACJKMWSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
95.99
TPSA
53.99
LogP / Solubility
WLOGP
3.86
MLOGP
3.41
XLogP3
4
Consensus LogP
3.76
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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