4167-0077 Screening compound: ethyl 2-chloro-5-{5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}benzoate

4167-0077 Screening compound: ethyl 2-chloro-5-{5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}benzoate
4167-0077 Screening compound: ethyl 2-chloro-5-{5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4167-0077
ethyl 2-chloro-5-{5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}benzoate

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

4167-0077

Molecular Formula

C20H17ClO7 (C20 H17 ClO7)

Compound Name

ethyl 2-chloro-5-{5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}benzoate

IUPAC name

ethyl 2-chloro-5-{5-[(22-dimethyl-46-dioxo-13-dioxan-5-ylidene)methyl]furan-2-yl}benzoate

SMILES

CCOC(c(cc(cc1)-c2ccc(C=C(C(OC(C)(C)O3)=O)C3=O)o2)c1Cl)=O

InChI

InChI=1S/C20H17ClO7/c1-4-25-17(22)13-9-11(5-7-15(13)21)16-8-6-12(26-16)10-14-18(23)27-20(2,3)28-19(14)24/h5-10H,4H2,1-3H3

InChI Key

VYOGOPCVQQYQEX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05030952

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.8

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.664

Distribution Coefficient, logD

4.664

Water Solubility, LogSw

-4.93

Polar Surface Area

69.768

Acid Dissociation Constant (pKa)

30.16

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

4167-0077 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4167-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4167-0077?
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What is the minimum amount of 4167-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4167-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4167-0077
  • 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 4167-0077 available by request