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CAS 1385694-59-6 2-(PhenylcarbaMoyl)phenyl 2-(2,4-Dichlorophenoxy)propanoate molecular structure lightbox
CAS RN: 1385694-59-6

2-(PhenylcarbaMoyl)phenyl 2-(2,4-Dichlorophenoxy)propanoate

  • Product code: SSC-048552
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1385694-59-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1385694-59-6 / [2-(phenylcarbamoyl)phenyl] 2-(2,4-dichlorophenoxy)propanoate

Standard CAS: 1385694-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385694-59-6
Multi CAS
No
Molecular Formula
C22H17Cl2NO4
Molecular Weight
430.300000
Exact Mass
429.053463
SMILES
CC(C(=O)OC1=CC=CC=C1C(=O)NC2=CC=CC=C2)OC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C22H17Cl2NO4/c1-14(28-20-12-11-15(23)13-18(20)24)22(27)29-19-10-6-5-9-17(19)21(26)25-16-7-3-2-4-8-16/h2-14H,1H3,(H,25,26)
InChIKey
GTFSGUOMYYQTPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
113.02
TPSA
64.63

LogP / Solubility

WLOGP
5.62
MLOGP
4.97
XLogP3
5.9
Consensus LogP
5.5
Log S (ESOL)
-6.11
Class (ESOL)
Insoluble
Log S (Ali)
-7.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.84
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.36

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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