5694-1647 Screening compound: 2-methylpropyl 2-{[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

5694-1647 Screening compound: 2-methylpropyl 2-{[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate
5694-1647 Screening compound: 2-methylpropyl 2-{[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5694-1647
2-methylpropyl 2-{[3-(4-methylphenoxy)-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

5694-1647

Molecular Formula

C23H21F3O6 (C23 H21 F3 O6)

Compound Name

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

IUPAC name

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

SMILES

CC(C)COC(COc(cc1)cc(OC(C(F)(F)F)=C2Oc3ccc(C)cc3)c1C2=O)=O

InChI

InChI=1S/C23H21F3O6/c1-13(2)11-30-19(27)12-29-16-8-9-17-18(10-16)32-22(23(24,25)26)21(20(17)28)31-15-6-4-14(3)5-7-15/h4-10,13H,11-12H2,1-3H3

InChI Key

YPSZNEGLOGXSKM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04975908

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.322

Distribution Coefficient, logD

5.322

Water Solubility, LogSw

-5.39

Polar Surface Area

55.648

Acid Dissociation Constant (pKa)

24.85

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

5694-1647 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 5694-1647 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5694-1647?
Check Price and Availability of 5694-1647, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5694-1647 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5694-1647
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5694-1647
  • 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 5694-1647 available by request