4181-2626 Screening compound: 3-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

4181-2626 Screening compound: 3-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
4181-2626 Screening compound: 3-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4181-2626
3-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-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

4181-2626

Molecular Formula

C19H22O6 (C19 H22 O6)

Compound Name

3-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

IUPAC name

3-[(3-ethoxy-4-methoxyphenyl)methylidene]-15-dioxaspiro[5.5]undecane-24-dione

SMILES

CCOc(cc(C=C(C(OC1(CCCCC1)O1)=O)C1=O)cc1)c1OC

InChI

InChI=1S/C19H22O6/c1-3-23-16-12-13(7-8-15(16)22-2)11-14-17(20)24-19(25-18(14)21)9-5-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3

InChI Key

CPEHUAMQTJTOBM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01969450

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.38

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

2.821

Distribution Coefficient, logD

2.821

Water Solubility, LogSw

-3.10

Polar Surface Area

55.170

Acid Dissociation Constant (pKa)

28.39

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.40

4181-2626 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4181-2626 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4181-2626?
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What is the minimum amount of 4181-2626 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4181-2626
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4181-2626
  • 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 4181-2626 available by request