![CAS 1359740-26-3 4,4-[[2-[[3-(4-Carboxyphenoxy)-2,2-bis[(4-carboxyphenoxy)methyl]propoxy]methyl]-2-[(4-carboxyphenoxy)methyl]-1,3-propanediyl]bis(oxy)]bis[benzoic acid] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1359740-26-3.png)
CAS RN: 1359740-26-3
4,4-[[2-[[3-(4-Carboxyphenoxy)-2,2-bis[(4-carboxyphenoxy)methyl]propoxy]methyl]-2-[(4-carboxyphenoxy)methyl]-1,3-propanediyl]bis(oxy)]bis[benzoic acid]
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250705 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINC887534
1359740-26-3 / 4-[3-(4-carboxyphenoxy)-2-[[3-(4-carboxyphenoxy)-2,2-bis[(4-carboxyphenoxy)methyl]propoxy]methyl]-2-[(4-carboxyphenoxy)methyl]propoxy]benzoic acid
Basic Information
CAS
1359740-26-3
Multi CAS
No
Molecular Formula
C52H46O19
Molecular Weight
974.900000
Exact Mass
974.263329
SMILES
C1=CC(=CC=C1C(=O)O)OCC(COCC(COC2=CC=C(C=C2)C(=O)O)(COC3=CC=C(C=C3)C(=O)O)COC4=CC=C(C=C4)C(=O)O)(COC5=CC=C(C=C5)C(=O)O)COC6=CC=C(C=C6)C(=O)O
InChI
InChI=1S/C52H46O19/c53-45(54)33-1-13-39(14-2-33)66-27-51(28-67-40-15-3-34(4-16-40)46(55)56,29-68-41-17-5-35(6-18-41)47(57)58)25-65-26-52(30-69-42-19-7-36(8-20-42)48(59)60,31-70-43-21-9-37(10-22-43)49(61)62)32-71-44-23-11-38(12-24-44)50(63)64/h1-24H,25-32H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKey
WGELLMPRCOEWEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
71
Aromatic heavy atom count
36
Fraction Csp3
0.19
Rotatable bonds
28
H-bond acceptors
13
H-bond donors
6
Molar refractivity
249.06
TPSA
288.41
LogP / Solubility
WLOGP
7.64
MLOGP
6.82
XLogP3
7.5
Consensus LogP
7.32
Log S (ESOL)
-9.22
Class (ESOL)
Insoluble
Log S (Ali)
-13.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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![CAS 1835723-11-9 4,4′,4”,4”’,4””,4””’-(9,10-dihydro-9,10-[1,2]benzenoanthracene-2,3,6,7,14,15-hexayl)hexabenzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1835723-11-9.png)