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CAS 221526-80-3 1,1′-BIPHENYL, 4-BUTYL-4′-[(4-BUTYL-2,6-DIFLUOROPHENYL)ETHYNYL]- molecular structure lightbox
CAS RN: 221526-80-3

1,1′-BIPHENYL, 4-BUTYL-4′-[(4-BUTYL-2,6-DIFLUOROPHENYL)ETHYNYL]-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260531 100mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS221526-80-3
  • Purity/Analytical Methods: >99.0%
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221526-80-3 / 5-butyl-2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-1,3-difluorobenzene

Standard CAS: 221526-80-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221526-80-3
Multi CAS
No
Molecular Formula
C28H28F2
Molecular Weight
402.500000
Exact Mass
402.215907
SMILES
CCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#CC3=C(C=C(C=C3F)CCCC)F
InChI
InChI=1S/C28H28F2/c1-3-5-7-21-9-14-24(15-10-21)25-16-11-22(12-17-25)13-18-26-27(29)19-23(8-6-4-2)20-28(26)30/h9-12,14-17,19-20H,3-8H2,1-2H3
InChIKey
FJTKLKYXSCOTTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
121.44
TPSA
0.0000

LogP / Solubility

WLOGP
7.72
MLOGP
6.82
XLogP3
9.5
Consensus LogP
8.01
Log S (ESOL)
-7.18
Class (ESOL)
Insoluble
Log S (Ali)
-8.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.52
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)
0.3

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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