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CAS 1313876-84-4 5-(N-Cbz-amino)-5-[2-(4-octyloxyphenyl)ethenyl]-2,2-dimethyl-1,3-dioxane molecular structure lightbox
CAS RN: 1313876-84-4

5-(N-Cbz-amino)-5-[2-(4-octyloxyphenyl)ethenyl]-2,2-dimethyl-1,3-dioxane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251030 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINN888970
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1313876-84-4 / benzyl N-[2,2-dimethyl-5-[(E)-2-(4-octylphenyl)ethenyl]-1,3-dioxan-5-yl]carbamate

Standard CAS: 1313876-84-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313876-84-4
Multi CAS
No
Molecular Formula
C30H41NO4
Molecular Weight
479.600000
Exact Mass
479.303559
SMILES
CCCCCCCCC1=CC=C(C=C1)/C=C/C2(COC(OC2)(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C30H41NO4/c1-4-5-6-7-8-10-13-25-16-18-26(19-17-25)20-21-30(23-34-29(2,3)35-24-30)31-28(32)33-22-27-14-11-9-12-15-27/h9,11-12,14-21H,4-8,10,13,22-24H2,1-3H3,(H,31,32)/b21-20+
InChIKey
VSNPTWYLLFEUPR-QZQOTICOSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
1
Molar refractivity
141.03
TPSA
56.79

LogP / Solubility

WLOGP
7.05
MLOGP
6.24
XLogP3
7.7
Consensus LogP
7
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-8.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.07
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.64

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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