4404-0012 Screening compound: 3,6-diethyl 4-(2-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

4404-0012 Screening compound: 3,6-diethyl 4-(2-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
4404-0012 Screening compound: 3,6-diethyl 4-(2-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4404-0012
3,6-diethyl 4-(2-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

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

4404-0012

Molecular Formula

C29H30ClNO6 (C29 H30 ClNO6)

Compound Name

3,6-diethyl 4-(2-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

IUPAC name

36-diethyl 4-(2-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-36-dicarboxylate

SMILES

CCOC(C(C(CC1=C2C(c(cccc3)c3Cl)C(C(OCC)=O)=C(C)N1)c(cc1)ccc1OC)C2=O)=O

InChI

InChI=1S/C29H30ClNO6/c1-5-36-28(33)23-16(3)31-22-15-20(17-11-13-18(35-4)14-12-17)25(29(34)37-6-2)27(32)26(22)24(23)19-9-7-8-10-21(19)30/h7-14,20,24-25,31H,5-6,15H2,1-4H3

InChI Key

FCVNXKLLACWGMB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03081451

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.01

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.754

Distribution Coefficient, logD

1.695

Water Solubility, LogSw

-6.09

Polar Surface Area

72.599

Acid Dissociation Constant (pKa)

3.34

Base Dissociation Constant (pKb)

-4.33

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

34.50

4404-0012 in Drug Discovery

Included in Screening Libraries

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 4404-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4404-0012?
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What is the minimum amount of 4404-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4404-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4404-0012
  • 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 4404-0012 available by request