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CAS 187088-67-1 4,4′-((4-(tert-butyl)-1,2-phenylene)bis(oxy))dibenzoicacid molecular structure lightbox
CAS RN: 187088-67-1

4,4′-((4-(tert-butyl)-1,2-phenylene)bis(oxy))dibenzoicacid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250521 100mg / 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINT887572
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187088-67-1 / 4-[4-tert-butyl-2-(4-carboxyphenoxy)phenoxy]benzoic acid

Standard CAS: 187088-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187088-67-1
Multi CAS
No
Molecular Formula
C24H22O6
Molecular Weight
406.400000
Exact Mass
406.141638
SMILES
CC(C)(C)C1=CC(=C(C=C1)OC2=CC=C(C=C2)C(=O)O)OC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C24H22O6/c1-24(2,3)17-8-13-20(29-18-9-4-15(5-10-18)22(25)26)21(14-17)30-19-11-6-16(7-12-19)23(27)28/h4-14H,1-3H3,(H,25,26)(H,27,28)
InChIKey
SMBJWBRTDHDUMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
112.09
TPSA
93.06

LogP / Solubility

WLOGP
5.97
MLOGP
5.27
XLogP3
5.7
Consensus LogP
5.65
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.96

Drug-likeness / Medicinal Chemistry

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

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