![CAS 115213-33-7 2′,5′-dimethyl-[1,1′:4′,1′′-terphenyl]-4,4′′-dicarboxylicacid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/115213-33-7.gif)
CAS RN: 115213-33-7
2′,5′-dimethyl-[1,1′:4′,1′′-terphenyl]-4,4′′-dicarboxylicacid
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- Product code: starshine_CAS115213-33-7
- Purity/Analytical Methods: >99.0%
115213-33-7 / 4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]benzoic acid
2',5'-Dimethyl-[1,1':4',1''-terphenyl]-4,4''-dicarboxylic acid | [1,1':4',1''-Terphenyl]-4,4''-dicarboxylic acid, 2',5'-dimethyl- | [1,1':4',1''-Terphenyl]-4,4''-dicarboxylicacid,2',5'-dimethyl
Basic Information
CAS
115213-33-7
Multi CAS
No
Molecular Formula
C22H18O4
Molecular Weight
346.400000
Exact Mass
346.120509
SMILES
CC1=CC(=C(C=C1C2=CC=C(C=C2)C(=O)O)C)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C22H18O4/c1-13-11-20(16-5-9-18(10-6-16)22(25)26)14(2)12-19(13)15-3-7-17(8-4-15)21(23)24/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKey
JZDSTRMMQZSYFF-UHFFFAOYSA-N
Synonyms
2',5'-Dimethyl-[1,1':4',1''-terphenyl]-4,4''-dicarboxylic acid
[1,1':4',1''-Terphenyl]-4,4''-dicarboxylic acid, 2',5'-dimethyl-
[1,1':4',1''-Terphenyl]-4,4''-dicarboxylicacid,2',5'-dimethyl
MFCD32666997
4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]benzoic acid
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
100.71
TPSA
74.6
LogP / Solubility
WLOGP
5.03
MLOGP
4.45
XLogP3
5
Consensus LogP
4.83
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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