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CAS 1394820-97-3 7-(benzyloxy)-4-(2-fluoro-4-nitrophenoxy)quinoline molecular structure lightbox
CAS RN: 1394820-97-3

7-(benzyloxy)-4-(2-fluoro-4-nitrophenoxy)quinoline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250613 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1394820-97-3
  • Purity/Analytical Methods: >99.0%
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1394820-97-3 / 4-(2-fluoro-4-nitrophenoxy)-7-phenylmethoxyquinoline

Standard CAS: 1394820-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394820-97-3
Multi CAS
No
Molecular Formula
C22H15FN2O4
Molecular Weight
390.400000
Exact Mass
390.101585
SMILES
C1=CC=C(C=C1)COC2=CC3=NC=CC(=C3C=C2)OC4=C(C=C(C=C4)[N+](=O)[O-])F
InChI
InChI=1S/C22H15FN2O4/c23-19-12-16(25(26)27)6-9-22(19)29-21-10-11-24-20-13-17(7-8-18(20)21)28-14-15-4-2-1-3-5-15/h1-13H,14H2
InChIKey
HRGDNTOCJTWYES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
22
Fraction Csp3
0.05
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
105.65
TPSA
74.49

LogP / Solubility

WLOGP
5.65
MLOGP
5
XLogP3
5.1
Consensus LogP
5.25
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
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)
-1.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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