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CAS 150314-47-9 1,3-Isobenzofurandione, 5,5′-[(3,3′,5,5′-tetramethyl[1,1′-biphenyl]-4,4′-diyl)bis(oxy)]bis- molecular structure lightbox
CAS RN: 150314-47-9

1,3-Isobenzofurandione, 5,5′-[(3,3′,5,5′-tetramethyl[1,1′-biphenyl]-4,4′-diyl)bis(oxy)]bis-

  • Product code: SSC-060276
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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 150314-47-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

150314-47-9 / 5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3,5-dimethylphenyl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione

Standard CAS: 150314-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150314-47-9
Multi CAS
No
Molecular Formula
C32H22O8
Molecular Weight
534.500000
Exact Mass
534.131468
SMILES
CC1=CC(=CC(=C1OC2=CC3=C(C=C2)C(=O)OC3=O)C)C4=CC(=C(C(=C4)C)OC5=CC6=C(C=C5)C(=O)OC6=O)C
InChI
InChI=1S/C32H22O8/c1-15-9-19(10-16(2)27(15)37-21-5-7-23-25(13-21)31(35)39-29(23)33)20-11-17(3)28(18(4)12-20)38-22-6-8-24-26(14-22)32(36)40-30(24)34/h5-14H,1-4H3
InChIKey
QEAUDLXEHPHORX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
143.35
TPSA
105.2

LogP / Solubility

WLOGP
6.79
MLOGP
6.02
XLogP3
6.8
Consensus LogP
6.54
Log S (ESOL)
-7.55
Class (ESOL)
Insoluble
Log S (Ali)
-8.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.16

Drug-likeness / Medicinal Chemistry

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

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