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CAS 108934-20-9 4-(4-TERT-BUTYLPHENOXY)BENZALDEHYDE molecular structure lightbox
CAS RN: 108934-20-9

4-(4-TERT-BUTYLPHENOXY)BENZALDEHYDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250520 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS108934-20-9
  • Purity/Analytical Methods: >99.0%
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108934-20-9 / 4-(4-tert-butylphenoxy)benzaldehyde

4-(4-tert-Butylphenoxy)benzaldehyde | 4-(4-(tert-Butyl)phenoxy)benzaldehyde | MFCD08446988

Standard CAS: 108934-20-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108934-20-9
Multi CAS
No
Molecular Formula
C17H18O2
Molecular Weight
254.320000
Exact Mass
254.130680
SMILES
CC(C)(C)C1=CC=C(C=C1)OC2=CC=C(C=C2)C=O
InChI
InChI=1S/C17H18O2/c1-17(2,3)14-6-10-16(11-7-14)19-15-8-4-13(12-18)5-9-15/h4-12H,1-3H3
InChIKey
OCZMDFXRKCGXFS-UHFFFAOYSA-N
Synonyms
4-(4-tert-Butylphenoxy)benzaldehyde 4-(4-(tert-Butyl)phenoxy)benzaldehyde MFCD08446988 4-[4-(tert-Butyl)phenoxy]benzaldehyde SCHEMBL6142358

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
77.05
TPSA
26.3

LogP / Solubility

WLOGP
4.59
MLOGP
4.04
XLogP3
4.6
Consensus LogP
4.41
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble

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)
-1.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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