1819-0005 Screening compound: 2-[(2,4-dichlorophenyl)[4-(4-methoxyphenyl)-2,6-dioxocyclohexyl]methyl]-5-(4-methoxyphenyl)cyclohexane-1,3-dione

1819-0005 Screening compound: 2-[(2,4-dichlorophenyl)[4-(4-methoxyphenyl)-2,6-dioxocyclohexyl]methyl]-5-(4-methoxyphenyl)cyclohexane-1,3-dione
1819-0005 Screening compound: 2-[(2,4-dichlorophenyl)[4-(4-methoxyphenyl)-2,6-dioxocyclohexyl]methyl]-5-(4-methoxyphenyl)cyclohexane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1819-0005
2-[(2,4-dichlorophenyl)[4-(4-methoxyphenyl)-2,6-dioxocyclohexyl]methyl]-5-(4-methoxyphenyl)cyclohexane-1,3-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

1819-0005

Molecular Formula

C33H30Cl2O6 (C33 H30 Cl2 O6)

Compound Name

2-[(2,4-dichlorophenyl)[4-(4-methoxyphenyl)-2,6-dioxocyclohexyl]methyl]-5-(4-methoxyphenyl)cyclohexane-1,3-dione

IUPAC name

2-[(24-dichlorophenyl)[4-(4-methoxyphenyl)-26-dioxocyclohexyl]methyl]-5-(4-methoxyphenyl)cyclohexane-13-dione

SMILES

COc1ccc(C(CC(C2C(C(C(CC(C3)c(cc4)ccc4OC)=O)C3=O)c(ccc(Cl)c3)c3Cl)=O)CC2=O)cc1

InChI

InChI=1S/C33H30Cl2O6/c1-40-23-8-3-18(4-9-23)20-13-27(36)32(28(37)14-20)31(25-12-7-22(34)17-26(25)35)33-29(38)15-21(16-30(33)39)19-5-10-24(41-2)11-6-19/h3-12,17,20-21,31-33H,13-16H2,1-2H3

InChI Key

NTMHCRBOILOLEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00305524

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

593.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.483

Distribution Coefficient, logD

-0.620

Water Solubility, LogSw

-6.46

Polar Surface Area

67.616

Acid Dissociation Constant (pKa)

0.30

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

1819-0005 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1819-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1819-0005?
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What is the minimum amount of 1819-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1819-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1819-0005
  • 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 1819-0005 available by request