3966-0653 Screening compound: (2Z,6E)-2,6-bis[(2H-1,3-benzodioxol-5-yl)methylidene]cyclohexan-1-one

3966-0653 Screening compound: (2Z,6E)-2,6-bis[(2H-1,3-benzodioxol-5-yl)methylidene]cyclohexan-1-one
3966-0653 Screening compound: (2Z,6E)-2,6-bis[(2H-1,3-benzodioxol-5-yl)methylidene]cyclohexan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3966-0653
(2Z,6E)-2,6-bis[(2H-1,3-benzodioxol-5-yl)methylidene]cyclohexan-1-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

3966-0653

Molecular Formula

C22H18O5 (C22 H18 O5)

Compound Name

(2Z,6E)-2,6-bis[(2H-1,3-benzodioxol-5-yl)methylidene]cyclohexan-1-one

IUPAC name

(2Z6E)-26-bis[(2H-13-benzodioxol-5-yl)methylidene]cyclohexan-1-one

SMILES

O=C(/C(/CCC1)=C/c(cc2)cc3c2OCO3)/C1=C\c(cc1)cc2c1OCO2

InChI

InChI=1S/C22H18O5/c23-22-16(8-14-4-6-18-20(10-14)26-12-24-18)2-1-3-17(22)9-15-5-7-19-21(11-15)27-13-25-19/h4-11H,1-3,12-13H2

InChI Key

FSKXKUGPSKOGHB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02066840

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.875

Distribution Coefficient, logD

4.875

Water Solubility, LogSw

-4.95

Polar Surface Area

47.265

Acid Dissociation Constant (pKa)

27.49

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

3966-0653 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3966-0653 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-0653?
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What is the minimum amount of 3966-0653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-0653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-0653
  • 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 3966-0653 available by request