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CAS 2353409-84-2 Diketone-PEG4-PFP ester molecular structure lightbox
CAS RN: 2353409-84-2

Diketone-PEG4-PFP ester

  • Product code: SSC-114063
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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: 0.1g
  • 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 2353409-84-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞95% 0 Out of Stock Shanghai Inquiry

2353409-84-2 / (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2353409-84-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2353409-84-2
Multi CAS
No
Molecular Formula
C30H34F5NO9
Molecular Weight
647.600000
Exact Mass
647.215372
SMILES
CC(=O)CC(=O)CCC1=CC=C(C=C1)NC(=O)CCOCCOCCOCCOCCC(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C30H34F5NO9/c1-19(37)18-22(38)7-4-20-2-5-21(6-3-20)36-23(39)8-10-41-12-14-43-16-17-44-15-13-42-11-9-24(40)45-30-28(34)26(32)25(31)27(33)29(30)35/h2-3,5-6H,4,7-18H2,1H3,(H,36,39)
InChIKey
YJNZZHGXYBSDRO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
22
H-bond acceptors
9
H-bond donors
1
Molar refractivity
148.07
TPSA
126.46

LogP / Solubility

WLOGP
4.25
MLOGP
3.8
XLogP3
2.1
Consensus LogP
3.38
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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