![CAS 221526-79-0 1,1′-Biphenyl, 4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-4′-propyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/221526-79-0.gif)
CAS RN: 221526-79-0
1,1′-Biphenyl, 4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-4′-propyl-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS221526-79-0
- Purity/Analytical Methods: >99.0%
221526-79-0 / 5-butyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene
Basic Information
CAS
221526-79-0
Multi CAS
No
Molecular Formula
C27H26F2
Molecular Weight
388.500000
Exact Mass
388.200257
SMILES
CCCCC1=CC(=C(C(=C1)F)C#CC2=CC=C(C=C2)C3=CC=C(C=C3)CCC)F
InChI
InChI=1S/C27H26F2/c1-3-5-7-22-18-26(28)25(27(29)19-22)17-12-21-10-15-24(16-11-21)23-13-8-20(6-4-2)9-14-23/h8-11,13-16,18-19H,3-7H2,1-2H3
InChIKey
WWQPDLZPZRAPNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
116.82
TPSA
0.0000
LogP / Solubility
WLOGP
7.33
MLOGP
6.47
XLogP3
9
Consensus LogP
7.6
Log S (ESOL)
-6.93
Class (ESOL)
Insoluble
Log S (Ali)
-8.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.99
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)
0.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 221526-80-3 1,1′-BIPHENYL, 4-BUTYL-4′-[(4-BUTYL-2,6-DIFLUOROPHENYL)ETHYNYL]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/221526-80-3.gif)
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