4300-0452 Screening compound: 3-(3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl propanoate

4300-0452 Screening compound: 3-(3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl propanoate
4300-0452 Screening compound: 3-(3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4300-0452
3-(3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl propanoate

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

4300-0452

Molecular Formula

C21H17F3O5 (C21 H17 F3 O5)

Compound Name

3-(3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl propanoate

IUPAC name

3-(35-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl propanoate

SMILES

CCC(Oc(cc1)cc(OC(C(F)(F)F)=C2Oc3cc(C)cc(C)c3)c1C2=O)=O

InChI

InChI=1S/C21H17F3O5/c1-4-17(25)27-13-5-6-15-16(10-13)29-20(21(22,23)24)19(18(15)26)28-14-8-11(2)7-12(3)9-14/h5-10H,4H2,1-3H3

InChI Key

LZKFLHCIVSZPIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02352593

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.128

Distribution Coefficient, logD

5.128

Water Solubility, LogSw

-5.01

Polar Surface Area

47.669

Acid Dissociation Constant (pKa)

22.14

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

4300-0452 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4300-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4300-0452?
Check Price and Availability of 4300-0452, 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 4300-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4300-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4300-0452
  • 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 4300-0452 available by request