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CAS 38454-28-3 4-(Hexyloxy)phenyl 4-Butylbenzoate molecular structure lightbox
CAS RN: 38454-28-3

4-(Hexyloxy)phenyl 4-Butylbenzoate

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5 package records4 with current stock2 grade groups
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  • Product code: ICTB1091
  • Purity/Analytical Methods: >97.0%(GC)
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38454-28-3 / (4-hexoxyphenyl) 4-butylbenzoate

Standard CAS: 38454-28-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
38454-28-3
Multi CAS
No
Molecular Formula
C23H30O3
Molecular Weight
354.500000
Exact Mass
354.219495
InChI
InChI=1S/C23H30O3/c1-3-5-7-8-18-25-21-14-16-22(17-15-21)26-23(24)20-12-10-19(11-13-20)9-6-4-2/h10-17H,3-9,18H2,1-2H3
InChIKey
QZYDWVAYBOXUCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
106.09
TPSA
35.53

LogP / Solubility

WLOGP
6.21
MLOGP
5.48
XLogP3
7.5
Consensus LogP
6.4
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.44
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)
-0.48

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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