1781-2011 Screening compound: butyl 4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1781-2011 Screening compound: butyl 4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1781-2011 Screening compound: butyl 4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1781-2011
butyl 4-(3-ethoxy-4-hydroxyphenyl)-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

1781-2011

Molecular Formula

C25H33NO5 (C25 H33 NO5)

Compound Name

butyl 4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

butyl 4-(3-ethoxy-4-hydroxyphenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCCCOC(C(C1c(cc2)cc(OCC)c2O)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C25H33NO5/c1-6-8-11-31-24(29)21-15(3)26-17-13-25(4,5)14-19(28)23(17)22(21)16-9-10-18(27)20(12-16)30-7-2/h9-10,12,22,26-27H,6-8,11,13-14H2,1-5H3/t22-/m0/s1

InChI Key

OYDPWJDYNZRTRL-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD00753002

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.566

Distribution Coefficient, logD

0.279

Water Solubility, LogSw

-4.16

Polar Surface Area

68.727

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.00

1781-2011 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1781-2011 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1781-2011 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1781-2011
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1781-2011
  • 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 1781-2011 available by request