2525-4003 Screening compound: benzyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2525-4003 Screening compound: benzyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2525-4003 Screening compound: benzyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2525-4003
benzyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

2525-4003

Molecular Formula

C35H35NO7 (C35 H35 NO7)

Compound Name

benzyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

benzyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCOc(cc(C1C(C(CC(C2)c(cc3)ccc3OC)=O)=C2NC(C)=C1C(OCc1ccccc1)=O)cc1)c1OC(C)=O

InChI

InChI=1S/C35H35NO7/c1-5-41-31-19-25(13-16-30(31)43-22(3)37)33-32(35(39)42-20-23-9-7-6-8-10-23)21(2)36-28-17-26(18-29(38)34(28)33)24-11-14-27(40-4)15-12-24/h6-16,19,26,33,36H,5,17-18,20H2,1-4H3

InChI Key

AIEMBPNUZVCPNN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01590139

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

581.67

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.792

Distribution Coefficient, logD

1.569

Water Solubility, LogSw

-5.61

Polar Surface Area

80.099

Acid Dissociation Constant (pKa)

3.18

Base Dissociation Constant (pKb)

-2.65

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.60

2525-4003 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 2525-4003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2525-4003?
Check Price and Availability of 2525-4003, 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 2525-4003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2525-4003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2525-4003
  • 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 2525-4003 available by request