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CAS 1998167-76-2 2′,5′-difluoro-[1,1′:4′,1”-terphenyl]-4,4”-dicarbaldehyde molecular structure lightbox
CAS RN: 1998167-76-2

2′,5′-difluoro-[1,1′:4′,1”-terphenyl]-4,4”-dicarbaldehyde

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250710 100mg Out of stock Inquiry
Batchno.20260411 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
Batchno.20251128 1g Out of stock Inquiry
Batchno.20251016 250mg Out of stock Inquiry
  • Product code: LIND887489
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1998167-76-2 / 4-[2,5-difluoro-4-(4-formylphenyl)phenyl]benzaldehyde

Standard CAS: 1998167-76-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1998167-76-2
Multi CAS
No
Molecular Formula
C20H12F2O2
Molecular Weight
322.300000
Exact Mass
322.080536
SMILES
C1=CC(=CC=C1C=O)C2=CC(=C(C=C2F)C3=CC=C(C=C3)C=O)F
InChI
InChI=1S/C20H12F2O2/c21-19-10-18(16-7-3-14(12-24)4-8-16)20(22)9-17(19)15-5-1-13(11-23)2-6-15/h1-12H
InChIKey
XXOXAUGKTJZOLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
88.01
TPSA
34.14

LogP / Solubility

WLOGP
4.92
MLOGP
4.35
XLogP3
4.3
Consensus LogP
4.52
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
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)
-1.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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