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CAS 1366068-39-4 benzyl 3-(4-(2-(tert-butoxy)-2-oxoethoxy)phenyl)propanoate, 97%(HPLC) molecular structure lightbox
CAS RN: 1366068-39-4

benzyl 3-(4-(2-(tert-butoxy)-2-oxoethoxy)phenyl)propanoate, 97%(HPLC)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250909 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINB926806
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1366068-39-4 / benzyl 3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate

Standard CAS: 1366068-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1366068-39-4
Multi CAS
No
Molecular Formula
C22H26O5
Molecular Weight
370.400000
Exact Mass
370.178024
SMILES
CC(C)(C)OC(=O)COC1=CC=C(C=C1)CCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H26O5/c1-22(2,3)27-21(24)16-25-19-12-9-17(10-13-19)11-14-20(23)26-15-18-7-5-4-6-8-18/h4-10,12-13H,11,14-16H2,1-3H3
InChIKey
ZUUISMIFSZTGDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
102.34
TPSA
61.83

LogP / Solubility

WLOGP
4.08
MLOGP
3.61
XLogP3
4.4
Consensus LogP
4.03
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.42
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
Yes
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

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

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