3172-0157 Screening compound: (4Z)-1-(4-fluorophenyl)-4-{[5-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)furan-2-yl]methylidene}pyrazolidine-3,5-dione

3172-0157 Screening compound: (4Z)-1-(4-fluorophenyl)-4-{[5-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)furan-2-yl]methylidene}pyrazolidine-3,5-dione
3172-0157 Screening compound: (4Z)-1-(4-fluorophenyl)-4-{[5-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)furan-2-yl]methylidene}pyrazolidine-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3172-0157
(4Z)-1-(4-fluorophenyl)-4-{[5-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)furan-2-yl]methylidene}pyrazolidine-3,5-dione

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

3172-0157

Molecular Formula

C22H13FN2O5 (C22 H13 FN2 O5)

Compound Name

(4Z)-1-(4-fluorophenyl)-4-{[5-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)furan-2-yl]methylidene}pyrazolidine-3,5-dione

IUPAC name

(4Z)-1-(4-fluorophenyl)-4-{[5-(1-oxo-13-dihydro-2-benzofuran-5-yl)furan-2-yl]methylidene}pyrazolidine-35-dione

SMILES

O=C(/C(/C1=O)=C/c2ccc(-c(cc3)cc(CO4)c3C4=O)o2)NN1c(cc1)ccc1F

InChI

InChI=1S/C22H13FN2O5/c23-14-2-4-15(5-3-14)25-21(27)18(20(26)24-25)10-16-6-8-19(30-16)12-1-7-17-13(9-12)11-29-22(17)28/h1-10H,11H2,(H,24,26)/b18-10-

InChI Key

KFWRAQFSFXZXJK-ZDLGFXPLSA-N

MDL Number (MFCD)

MFCD02614697

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.931

Distribution Coefficient, logD

2.535

Water Solubility, LogSw

-3.48

Polar Surface Area

72.902

Acid Dissociation Constant (pKa)

7.23

Base Dissociation Constant (pKb)

-7.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

3172-0157 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3172-0157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3172-0157?
Check Price and Availability of 3172-0157, 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 3172-0157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3172-0157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3172-0157
  • 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 3172-0157 available by request