5848-4168 Screening compound: methyl 2-{[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

5848-4168 Screening compound: methyl 2-{[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate
5848-4168 Screening compound: methyl 2-{[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5848-4168
methyl 2-{[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5848-4168

Molecular Formula

C21H17F3O6 (C21 H17 F3 O6)

Compound Name

methyl 2-{[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

IUPAC name

methyl 2-{[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

SMILES

CCc(cc1)ccc1OC1=C(C(F)(F)F)Oc(cc(cc2)OCC(OC)=O)c2C1=O

InChI

InChI=1S/C21H17F3O6/c1-3-12-4-6-13(7-5-12)29-19-18(26)15-9-8-14(28-11-17(25)27-2)10-16(15)30-20(19)21(22,23)24/h4-10H,3,11H2,1-2H3

InChI Key

XXUWCGSQGIPPOR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710857

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.446

Distribution Coefficient, logD

4.446

Water Solubility, LogSw

-4.55

Polar Surface Area

55.693

Acid Dissociation Constant (pKa)

24.27

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

5848-4168 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 5848-4168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5848-4168?
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What is the minimum amount of 5848-4168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5848-4168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5848-4168
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5848-4168 available by request