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CAS 223255-30-9 N,N’-[(Perfluoropropane-2,2-diyl)bis(6-hydroxy-3,1-phenylene)]bis(1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxamide) molecular structure lightbox
CAS RN: 223255-30-9

N,N’-[(Perfluoropropane-2,2-diyl)bis(6-hydroxy-3,1-phenylene)]bis(1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxamide)

  • Product code: SSC-108905
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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: 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 223255-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

223255-30-9 / N-[5-[2-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

Standard CAS: 223255-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223255-30-9
Multi CAS
No
Molecular Formula
C33H16F6N2O10
Molecular Weight
714.500000
Exact Mass
714.070914
SMILES
C1=CC2=C(C=C1C(=O)NC3=C(C=CC(=C3)C(C4=CC(=C(C=C4)O)NC(=O)C5=CC6=C(C=C5)C(=O)OC6=O)(C(F)(F)F)C(F)(F)F)O)C(=O)OC2=O
InChI
InChI=1S/C33H16F6N2O10/c34-32(35,36)31(33(37,38)39,15-3-7-23(42)21(11-15)40-25(44)13-1-5-17-19(9-13)29(48)50-27(17)46)16-4-8-24(43)22(12-16)41-26(45)14-2-6-18-20(10-14)30(49)51-28(18)47/h1-12,42-43H,(H,40,44)(H,41,45)
InChIKey
VRNANLXIOWATTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
24
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
4
Molar refractivity
157.39
TPSA
185.4

LogP / Solubility

WLOGP
5.63
MLOGP
5.02
XLogP3
5.6
Consensus LogP
5.42
Log S (ESOL)
-7.77
Class (ESOL)
Insoluble
Log S (Ali)
-9.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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