0052-0076 Screening compound: 2-[3-fluoro-4-(octyloxy)phenyl]-2-oxoethyl 4-hexylbenzoate

0052-0076 Screening compound: 2-[3-fluoro-4-(octyloxy)phenyl]-2-oxoethyl 4-hexylbenzoate
0052-0076 Screening compound: 2-[3-fluoro-4-(octyloxy)phenyl]-2-oxoethyl 4-hexylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0052-0076
2-[3-fluoro-4-(octyloxy)phenyl]-2-oxoethyl 4-hexylbenzoate

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

0052-0076

Molecular Formula

C29H39FO4 (C29 H39 FO4)

Compound Name

2-[3-fluoro-4-(octyloxy)phenyl]-2-oxoethyl 4-hexylbenzoate

IUPAC name

2-[3-fluoro-4-(octyloxy)phenyl]-2-oxoethyl 4-hexylbenzoate

SMILES

CCCCCCCCOc(ccc(C(COC(c1ccc(CCCCCC)cc1)=O)=O)c1)c1F

InChI

InChI=1S/C29H39FO4/c1-3-5-7-9-10-12-20-33-28-19-18-25(21-26(28)30)27(31)22-34-29(32)24-16-14-23(15-17-24)13-11-8-6-4-2/h14-19,21H,3-13,20,22H2,1-2H3

InChI Key

LVWWMKOHTFWGDD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00328334

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

18.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

10.205

Distribution Coefficient, logD

10.205

Water Solubility, LogSw

-5.74

Polar Surface Area

41.847

Acid Dissociation Constant (pKa)

22.62

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

51.70

0052-0076 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 0052-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0052-0076?
Check Price and Availability of 0052-0076, 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 0052-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0052-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0052-0076
  • 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 0052-0076 available by request