4896-5083 Screening compound: ethyl 2-{2-[(1E)-2-[8-(benzyloxy)quinolin-2-yl]ethenyl]phenoxy}acetate

4896-5083 Screening compound: ethyl 2-{2-[(1E)-2-[8-(benzyloxy)quinolin-2-yl]ethenyl]phenoxy}acetate
4896-5083 Screening compound: ethyl 2-{2-[(1E)-2-[8-(benzyloxy)quinolin-2-yl]ethenyl]phenoxy}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5083
ethyl 2-{2-[(1E)-2-[8-(benzyloxy)quinolin-2-yl]ethenyl]phenoxy}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

4896-5083

Molecular Formula

C28H25NO4 (C28 H25 NO4)

Compound Name

ethyl 2-{2-[(1E)-2-[8-(benzyloxy)quinolin-2-yl]ethenyl]phenoxy}acetate

IUPAC name

ethyl 2-{2-[(1E)-2-[8-(benzyloxy)quinolin-2-yl]ethenyl]phenoxy}acetate

SMILES

CCOC(COc1c(/C=C/c(ccc2ccc3)nc2c3OCc2ccccc2)cccc1)=O

InChI

InChI=1S/C28H25NO4/c1-2-31-27(30)20-33-25-13-7-6-11-22(25)15-17-24-18-16-23-12-8-14-26(28(23)29-24)32-19-21-9-4-3-5-10-21/h3-18H,2,19-20H2,1H3

InChI Key

HBPVJNOSTHINLM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02951889

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.216

Distribution Coefficient, logD

6.215

Water Solubility, LogSw

-6.49

Polar Surface Area

44.622

Acid Dissociation Constant (pKa)

24.85

Base Dissociation Constant (pKb)

3.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

4896-5083 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4896-5083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5083?
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What is the minimum amount of 4896-5083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5083
  • 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 4896-5083 available by request