Y042-0803 Screening compound: 2-chloro-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethoxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

Y042-0803 Screening compound: 2-chloro-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethoxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
Y042-0803 Screening compound: 2-chloro-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethoxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-0803
2-chloro-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethoxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

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

Y042-0803

Molecular Formula

C24H21ClO6 (C24 H21 ClO6)

Compound Name

2-chloro-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethoxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

IUPAC name

2-chloro-3-[2-(34-dihydro-2H-15-benzodioxepin-7-yl)-2-oxoethoxy]-6H7H8H9H10H-cyclohexa[c]chromen-6-one

SMILES

O=C(COc(cc(c(C1=C2CCCC1)c1)OC2=O)c1Cl)c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C24H21ClO6/c25-18-11-17-15-4-1-2-5-16(15)24(27)31-21(17)12-22(18)30-13-19(26)14-6-7-20-23(10-14)29-9-3-8-28-20/h6-7,10-12H,1-5,8-9,13H2

InChI Key

IGRGWHAKEDRSAJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27959927

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.88

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.856

Distribution Coefficient, logD

4.856

Water Solubility, LogSw

-4.96

Polar Surface Area

57.796

Acid Dissociation Constant (pKa)

22.29

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

Y042-0803 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y042-0803 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-0803?
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What is the minimum amount of Y042-0803 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-0803
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-0803
  • 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 Y042-0803 available by request