3826-1195 Screening compound: methyl 4-(3-methoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3826-1195 Screening compound: methyl 4-(3-methoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3826-1195 Screening compound: methyl 4-(3-methoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3826-1195
methyl 4-(3-methoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)-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

3826-1195

Molecular Formula

C29H30F3NO5 (C29 H30 F3 NO5)

Compound Name

methyl 4-(3-methoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

methyl 4-(3-methoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)cc(OC)c3OCc3cccc(C(F)(F)F)c3)C(OC)=O)=C2C1=O

InChI

InChI=1S/C29H30F3NO5/c1-16-24(27(35)37-5)25(26-20(33-16)13-28(2,3)14-21(26)34)18-9-10-22(23(12-18)36-4)38-15-17-7-6-8-19(11-17)29(30,31)32/h6-12,25,33H,13-15H2,1-5H3/t25-/m0/s1

InChI Key

IPWHDSCSOVFKGK-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02175143

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.387

Distribution Coefficient, logD

1.099

Water Solubility, LogSw

-5.72

Polar Surface Area

60.040

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.90

3826-1195 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 3826-1195 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3826-1195?
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What is the minimum amount of 3826-1195 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3826-1195
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3826-1195
  • 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 3826-1195 available by request