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CAS 110506-85-9 7-(benzyloxy)-5-hydroxy-2-phenyl-4H-chromen-4-one molecular structure lightbox
CAS RN: 110506-85-9

7-(benzyloxy)-5-hydroxy-2-phenyl-4H-chromen-4-one

  • Product code: SSC-011549
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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: 5g
  • 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 110506-85-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

110506-85-9 / 5-hydroxy-2-phenyl-7-phenylmethoxychromen-4-one

7-(benzyloxy)-5-hydroxy-2-phenyl-4H-chromen-4-one | 4H-1-Benzopyran-4-one, 5-hydroxy-2-phenyl-7-(phenylmethoxy)- | 5-hydroxy-2-phenyl-7-phenylmethoxychromen-4-one

Standard CAS: 110506-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110506-85-9
Multi CAS
No
Molecular Formula
C22H16O4
Molecular Weight
344.400000
Exact Mass
344.104859
SMILES
C1=CC=C(C=C1)COC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O
InChI
InChI=1S/C22H16O4/c23-18-11-17(25-14-15-7-3-1-4-8-15)12-21-22(18)19(24)13-20(26-21)16-9-5-2-6-10-16/h1-13,23H,14H2
InChIKey
HIYMWHBMOOSAEF-UHFFFAOYSA-N
Synonyms
7-(benzyloxy)-5-hydroxy-2-phenyl-4H-chromen-4-one 4H-1-Benzopyran-4-one, 5-hydroxy-2-phenyl-7-(phenylmethoxy)- 5-hydroxy-2-phenyl-7-phenylmethoxychromen-4-one MLS000714103 CHEMBL165418

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
22
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
100.36
TPSA
59.67

LogP / Solubility

WLOGP
4.74
MLOGP
4.19
XLogP3
3.9
Consensus LogP
4.28
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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