2398-3457 Screening compound: (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2398-3457 Screening compound: (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2398-3457 Screening compound: (4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2398-3457
(4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-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

2398-3457

Molecular Formula

C28H31NO6 (C28 H31 NO6)

Compound Name

(4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

(4-methoxyphenyl)methyl 4-(4-hydroxy-3-methoxyphenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)cc(OC)c3O)C(OCc(cc3)ccc3OC)=O)=C2C1=O

InChI

InChI=1S/C28H31NO6/c1-16-24(27(32)35-15-17-6-9-19(33-4)10-7-17)25(18-8-11-21(30)23(12-18)34-5)26-20(29-16)13-28(2,3)14-22(26)31/h6-12,25,29-30H,13-15H2,1-5H3/t25-/m0/s1

InChI Key

KETDLRSBIDCUNC-VWLOTQADSA-N

MDL Number (MFCD)

MFCD01445690

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.119

Distribution Coefficient, logD

0.089

Water Solubility, LogSw

-4.31

Polar Surface Area

76.501

Acid Dissociation Constant (pKa)

3.37

Base Dissociation Constant (pKb)

-2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.70

2398-3457 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 2398-3457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2398-3457?
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What is the minimum amount of 2398-3457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2398-3457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2398-3457
  • 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 2398-3457 available by request