5848-4164 Screening compound: 3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-methylpropanoate

5848-4164 Screening compound: 3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-methylpropanoate
5848-4164 Screening compound: 3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-methylpropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5848-4164
3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-methylpropanoate

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

5848-4164

Molecular Formula

C22H19F3O5 (C22 H19 F3 O5)

Compound Name

3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-methylpropanoate

IUPAC name

3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 2-methylpropanoate

SMILES

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

InChI

InChI=1S/C22H19F3O5/c1-4-13-5-7-14(8-6-13)28-19-18(26)16-10-9-15(29-21(27)12(2)3)11-17(16)30-20(19)22(23,24)25/h5-12H,4H2,1-3H3

InChI Key

VTBJMSDAXLHZFM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04063850

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.781

Distribution Coefficient, logD

5.781

Water Solubility, LogSw

-5.52

Polar Surface Area

48.264

Acid Dissociation Constant (pKa)

20.95

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

5848-4164 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 5848-4164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5848-4164?
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What is the minimum amount of 5848-4164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5848-4164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5848-4164
  • 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 5848-4164 available by request