![CAS 1660960-35-9 5′-(4-carboxy-3-fluorophenyl)-3,3”-difluoro-[1,1′:3′,1”-terphenyl]-4,4”-dicarboxylic acid 1660960-35-9 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1660960-35-9.gif)
CAS RN: 1660960-35-9
5′-(4-carboxy-3-fluorophenyl)-3,3”-difluoro-[1,1′:3′,1”-terphenyl]-4,4”-dicarboxylic acid 1660960-35-9
Product Availability
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4 package records1 with current stock2 grade groups
- Product code: starshine_CAS1660960-35-9
- Purity/Analytical Methods: >99.0%
1660960-35-9 / 4-[3,5-bis(4-carboxy-3-fluorophenyl)phenyl]-2-fluorobenzoic acid
Basic Information
CAS
1660960-35-9
Multi CAS
No
Molecular Formula
C27H15F3O6
Molecular Weight
492.400000
Exact Mass
492.082073
SMILES
C1=CC(=C(C=C1C2=CC(=CC(=C2)C3=CC(=C(C=C3)C(=O)O)F)C4=CC(=C(C=C4)C(=O)O)F)F)C(=O)O
InChI
InChI=1S/C27H15F3O6/c28-22-10-13(1-4-19(22)25(31)32)16-7-17(14-2-5-20(26(33)34)23(29)11-14)9-18(8-16)15-3-6-21(27(35)36)24(30)12-15/h1-12H,(H,31,32)(H,33,34)(H,35,36)
InChIKey
ZGAYHURZLJOJPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
123.5
TPSA
111.9
LogP / Solubility
WLOGP
6.2
MLOGP
5.49
XLogP3
5.7
Consensus LogP
5.8
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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![CAS 1660960-36-0 [1,1′:3′,1”-Terphenyl]-4,4”-dicarboxylic acid, 5′-(4-carboxy-3-methylphenyl)-3,3”-dimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1660960-36-0.gif)
