3042-5174 Screening compound: ethyl 4-[3-hydroxy-4-(4-methoxybenzoyl)-5-(2-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate

3042-5174 Screening compound: ethyl 4-[3-hydroxy-4-(4-methoxybenzoyl)-5-(2-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate
3042-5174 Screening compound: ethyl 4-[3-hydroxy-4-(4-methoxybenzoyl)-5-(2-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3042-5174
ethyl 4-[3-hydroxy-4-(4-methoxybenzoyl)-5-(2-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-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

3042-5174

Molecular Formula

C27H22N2O8 (C27 H22 N2 O8)

Compound Name

ethyl 4-[3-hydroxy-4-(4-methoxybenzoyl)-5-(2-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoate

IUPAC name

ethyl 4-[3-hydroxy-4-(4-methoxybenzoyl)-5-(2-nitrophenyl)-2-oxo-25-dihydro-1H-pyrrol-1-yl]benzoate

SMILES

CCOC(c(cc1)ccc1N(C(C(C(c(cc1)ccc1OC)=O)=C1O)c(cccc2)c2[N+]([O-])=O)C1=O)=O

InChI

InChI=1S/C27H22N2O8/c1-3-37-27(33)17-8-12-18(13-9-17)28-23(20-6-4-5-7-21(20)29(34)35)22(25(31)26(28)32)24(30)16-10-14-19(36-2)15-11-16/h4-15,23,31H,3H2,1-2H3/t23-/m1/s1

InChI Key

WMTLIPBUZVGJKX-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD02161178

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.48

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.439

Distribution Coefficient, logD

4.438

Water Solubility, LogSw

-4.22

Polar Surface Area

105.593

Acid Dissociation Constant (pKa)

9.95

Base Dissociation Constant (pKb)

-8.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.80

3042-5174 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3042-5174 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3042-5174?
Check Price and Availability of 3042-5174, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3042-5174 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3042-5174
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3042-5174
  • 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 3042-5174 available by request