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CAS 171820-02-3 4,4′-m-Terphenyldicarboxaldehyde molecular structure lightbox
CAS RN: 171820-02-3

4,4′-m-Terphenyldicarboxaldehyde

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250911 250mg / 1g / 5g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: LINT887164
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171820-02-3 / 4-[3-(4-formylphenyl)phenyl]benzaldehyde

Standard CAS: 171820-02-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171820-02-3
Multi CAS
No
Molecular Formula
C20H14O2
Molecular Weight
286.300000
Exact Mass
286.099380
SMILES
C1=CC(=CC(=C1)C2=CC=C(C=C2)C=O)C3=CC=C(C=C3)C=O
InChI
InChI=1S/C20H14O2/c21-13-15-4-8-17(9-5-15)19-2-1-3-20(12-19)18-10-6-16(14-22)7-11-18/h1-14H
InChIKey
JOAUBPSPFGRWSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
88.09
TPSA
34.14

LogP / Solubility

WLOGP
4.65
MLOGP
4.1
XLogP3
4.1
Consensus LogP
4.28
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.17

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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