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CAS 100840-52-6 2-(3-(3,5-Dimethoxyphenoxy)Propyl)Isoindoline-1,3-Dione molecular structure lightbox
CAS RN: 100840-52-6

2-(3-(3,5-Dimethoxyphenoxy)Propyl)Isoindoline-1,3-Dione

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250423 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS100840-52-6
  • Purity/Analytical Methods: >99.0%
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100840-52-6 / 2-[3-(3,5-dimethoxyphenoxy)propyl]isoindole-1,3-dione

2-(3-(3,5-Dimethoxyphenoxy)propyl)isoindoline-1,3-dione | 2-[3-(3,5-dimethoxyphenoxy)propyl]isoindole-1,3-dione | MFCD29917055

Standard CAS: 100840-52-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100840-52-6
Multi CAS
No
Molecular Formula
C19H19NO5
Molecular Weight
341.400000
Exact Mass
341.126323
SMILES
COC1=CC(=CC(=C1)OCCCN2C(=O)C3=CC=CC=C3C2=O)OC
InChI
InChI=1S/C19H19NO5/c1-23-13-10-14(24-2)12-15(11-13)25-9-5-8-20-18(21)16-6-3-4-7-17(16)19(20)22/h3-4,6-7,10-12H,5,8-9H2,1-2H3
InChIKey
ZDPQFYCLPSZWEM-UHFFFAOYSA-N
Synonyms
2-(3-(3,5-Dimethoxyphenoxy)propyl)isoindoline-1,3-dione 2-[3-(3,5-dimethoxyphenoxy)propyl]isoindole-1,3-dione MFCD29917055 2-[3-(3,5-dimethoxyphenoxy)propyl]-2,3-dihydro-1H-isoindole-1,3-dione 2-[3-(3,5-dimethoxyphenoxy)propyl]isoindoline-1,3-dione

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
91.47
TPSA
65.07

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
3.5
Consensus LogP
2.91
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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