![CAS 22388-89-2 6-[(1E,3E)-1,3-Dimethyl-4-(4-nitrophenyl)-1,3-butadienyl]-4-methoxy-3-methyl-2H-pyran-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/22388-89-2.gif)
CAS RN: 22388-89-2
6-[(1E,3E)-1,3-Dimethyl-4-(4-nitrophenyl)-1,3-butadienyl]-4-methoxy-3-methyl-2H-pyran-2-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251206 | 500μg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS22388-89-2
- Purity/Analytical Methods: >99.0%
22388-89-2 / 4-methoxy-3-methyl-6-[(2E,4E)-4-methyl-5-(4-nitrophenyl)penta-2,4-dien-2-yl]pyran-2-one
Basic Information
CAS
22388-89-2
Multi CAS
No
Molecular Formula
C19H19NO5
Molecular Weight
341.400000
Exact Mass
341.126323
SMILES
CC1=C(C=C(OC1=O)/C(=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C)/C)OC
InChI
InChI=1S/C19H19NO5/c1-12(10-15-5-7-16(8-6-15)20(22)23)9-13(2)17-11-18(24-4)14(3)19(21)25-17/h5-11H,1-4H3/b12-10+,13-9+
InChIKey
INCHGEJHIFBBOR-DSEBWEOJSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
96.67
TPSA
82.58
LogP / Solubility
WLOGP
4.37
MLOGP
3.86
XLogP3
4.8
Consensus LogP
4.34
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
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
No
Log Kp (skin permeation)
-1.7
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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