![CAS 17095-00-0 1-(4-nitrophenoxy)-4-[4-(4-nitrophenoxy)phenyl]benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/17095-00-0.gif)
CAS RN: 17095-00-0
1-(4-nitrophenoxy)-4-[4-(4-nitrophenoxy)phenyl]benzene
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250820 | 25g | Out of stock | Inquiry |
- Product code: starshine_CAS17095-00-0
- Purity/Analytical Methods: >99.0%
17095-00-0 / 1-(4-nitrophenoxy)-4-[4-(4-nitrophenoxy)phenyl]benzene
Basic Information
CAS
17095-00-0
Multi CAS
No
Molecular Formula
C24H16N2O6
Molecular Weight
428.400000
Exact Mass
428.100836
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)OC3=CC=C(C=C3)[N+](=O)[O-])OC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H16N2O6/c27-25(28)19-5-13-23(14-6-19)31-21-9-1-17(2-10-21)18-3-11-22(12-4-18)32-24-15-7-20(8-16-24)26(29)30/h1-16H
InChIKey
LYUHMLHEVDGXNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
24
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
118.22
TPSA
104.74
LogP / Solubility
WLOGP
6.75
MLOGP
5.97
XLogP3
6.3
Consensus LogP
6.34
Log S (ESOL)
-6.84
Class (ESOL)
Insoluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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