3793-3248 Screening compound: 3-methylbutyl 2-{[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}propanoate

3793-3248 Screening compound: 3-methylbutyl 2-{[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}propanoate
3793-3248 Screening compound: 3-methylbutyl 2-{[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3793-3248
3-methylbutyl 2-{[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}propanoate

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

3793-3248

Molecular Formula

C25H25F3O7 (C25 H25 F3 O7)

Compound Name

3-methylbutyl 2-{[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}propanoate

IUPAC name

3-methylbutyl 2-{[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}propanoate

SMILES

CC(C)CCOC(C(C)Oc(cc1)cc(OC(C(F)(F)F)=C2Oc(cc3)ccc3OC)c1C2=O)=O

InChI

InChI=1S/C25H25F3O7/c1-14(2)11-12-32-24(30)15(3)33-18-9-10-19-20(13-18)35-23(25(26,27)28)22(21(19)29)34-17-7-5-16(31-4)6-8-17/h5-10,13-15H,11-12H2,1-4H3/t15-/m0/s1

InChI Key

DKLDBLLYZIBAJB-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD02356116

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.702

Distribution Coefficient, logD

5.702

Water Solubility, LogSw

-5.44

Polar Surface Area

62.995

Acid Dissociation Constant (pKa)

22.48

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

3793-3248 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 3793-3248 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3793-3248?
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What is the minimum amount of 3793-3248 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3793-3248
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3793-3248
  • 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 3793-3248 available by request