Y044-2314 Screening compound: (E)-N-[2-(1-cyclohexenyl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-5-isobenzofuranyl)-4-methyl-4-hexenamide

Y044-2314 Screening compound: (E)-N-[2-(1-cyclohexenyl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-5-isobenzofuranyl)-4-methyl-4-hexenamide
Y044-2314 Screening compound: (E)-N-[2-(1-cyclohexenyl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-5-isobenzofuranyl)-4-methyl-4-hexenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y044-2314
(E)-N-[2-(1-cyclohexenyl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-5-isobenzofuranyl)-4-methyl-4-hexenamide

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

Y044-2314

Molecular Formula

C25H33NO5 (C25 H33 NO5)

Compound Name

(E)-N-[2-(1-cyclohexenyl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-5-isobenzofuranyl)-4-methyl-4-hexenamide

IUPAC name

(4E)-N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-13-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

SMILES

C/C(/CCC(NCCC1=CCCCC1)=O)=C\Cc(c(O)c(c(CO1)c2C)C1=O)c2OC

InChI

InChI=1S/C25H33NO5/c1-16(10-12-21(27)26-14-13-18-7-5-4-6-8-18)9-11-19-23(28)22-20(15-31-25(22)29)17(2)24(19)30-3/h7,9,28H,4-6,8,10-15H2,1-3H3,(H,26,27)

InChI Key

XHJKFNVRLNOUPN-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.785

Distribution Coefficient, logD

4.785

Water Solubility, LogSw

-4.51

Polar Surface Area

70.241

Acid Dissociation Constant (pKa)

10.27

Base Dissociation Constant (pKb)

-0.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.00

Y044-2314 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y044-2314 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y044-2314?
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What is the minimum amount of Y044-2314 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y044-2314
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y044-2314
  • 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 Y044-2314 available by request