3871-0133 Screening compound: methyl 4-[(4Z)-4-{[4-(benzoyloxy)-3-methoxyphenyl]methylidene}-3,5-dioxopyrazolidin-1-yl]benzoate

3871-0133 Screening compound: methyl 4-[(4Z)-4-{[4-(benzoyloxy)-3-methoxyphenyl]methylidene}-3,5-dioxopyrazolidin-1-yl]benzoate
3871-0133 Screening compound: methyl 4-[(4Z)-4-{[4-(benzoyloxy)-3-methoxyphenyl]methylidene}-3,5-dioxopyrazolidin-1-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3871-0133
methyl 4-[(4Z)-4-{[4-(benzoyloxy)-3-methoxyphenyl]methylidene}-3,5-dioxopyrazolidin-1-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

3871-0133

Molecular Formula

C26H20N2O7 (C26 H20 N2 O7)

Compound Name

methyl 4-[(4Z)-4-{[4-(benzoyloxy)-3-methoxyphenyl]methylidene}-3,5-dioxopyrazolidin-1-yl]benzoate

IUPAC name

methyl 4-[(4Z)-4-{[4-(benzoyloxy)-3-methoxyphenyl]methylidene}-35-dioxopyrazolidin-1-yl]benzoate

SMILES

COC(c(cc1)ccc1N(C(/C1=C\c(cc2)cc(OC)c2OC(c2ccccc2)=O)=O)NC1=O)=O

InChI

InChI=1S/C26H20N2O7/c1-33-22-15-16(8-13-21(22)35-26(32)17-6-4-3-5-7-17)14-20-23(29)27-28(24(20)30)19-11-9-18(10-12-19)25(31)34-2/h3-15H,1-2H3,(H,27,29)

InChI Key

VMFZCQTZPJEGPZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02928598

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.45

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.507

Distribution Coefficient, logD

3.424

Water Solubility, LogSw

-3.85

Polar Surface Area

92.029

Acid Dissociation Constant (pKa)

8.08

Base Dissociation Constant (pKb)

-1.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

3871-0133 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3871-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3871-0133?
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What is the minimum amount of 3871-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3871-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3871-0133
  • 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 3871-0133 available by request