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CAS 50649-64-4 4-n-Octyloxyphenyl 4-Pentylbenzoate molecular structure lightbox
CAS RN: 50649-64-4

4-n-Octyloxyphenyl 4-Pentylbenzoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250902 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: ICTP0898
  • Purity/Analytical Methods: >99.0%(GC)
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50649-64-4 / (4-octoxyphenyl) 4-pentylbenzoate

Standard CAS: 50649-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50649-64-4
Multi CAS
No
Molecular Formula
C26H36O3
Molecular Weight
396.600000
Exact Mass
396.266445
InChI
InChI=1S/C26H36O3/c1-3-5-7-8-9-11-21-28-24-17-19-25(20-18-24)29-26(27)23-15-13-22(14-16-23)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3
InChIKey
ITWWXCLUKGZJRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
14
H-bond acceptors
3
Molar refractivity
119.94
TPSA
35.53

LogP / Solubility

WLOGP
7.38
MLOGP
6.52
XLogP3
9.1
Consensus LogP
7.67
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.1

Drug-likeness / Medicinal Chemistry

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

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