0053-0005 Screening compound: 4-{1-[4-(4-butoxybenzoyloxy)phenyl]-4-methylcyclohexyl}phenyl 4-butoxybenzoate

0053-0005 Screening compound: 4-{1-[4-(4-butoxybenzoyloxy)phenyl]-4-methylcyclohexyl}phenyl 4-butoxybenzoate
0053-0005 Screening compound: 4-{1-[4-(4-butoxybenzoyloxy)phenyl]-4-methylcyclohexyl}phenyl 4-butoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0053-0005
4-{1-[4-(4-butoxybenzoyloxy)phenyl]-4-methylcyclohexyl}phenyl 4-butoxybenzoate

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

0053-0005

Molecular Formula

C41H46O6 (C41 H46 O6)

Compound Name

4-{1-[4-(4-butoxybenzoyloxy)phenyl]-4-methylcyclohexyl}phenyl 4-butoxybenzoate

IUPAC name

4-{1-[4-(4-butoxybenzoyloxy)phenyl]-4-methylcyclohexyl}phenyl 4-butoxybenzoate

SMILES

CCCCOc(cc1)ccc1C(Oc1ccc(C2(CCC(C)CC2)c(cc2)ccc2OC(c(cc2)ccc2OCCCC)=O)cc1)=O

InChI

InChI=1S/C41H46O6/c1-4-6-28-44-35-16-8-31(9-17-35)39(42)46-37-20-12-33(13-21-37)41(26-24-30(3)25-27-41)34-14-22-38(23-15-34)47-40(43)32-10-18-36(19-11-32)45-29-7-5-2/h8-23,30H,4-7,24-29H2,1-3H3

InChI Key

KUOTXHSOMKJUQH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00601766

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

634.81

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

10.963

Distribution Coefficient, logD

10.963

Water Solubility, LogSw

-5.86

Polar Surface Area

55.479

Acid Dissociation Constant (pKa)

24.79

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.60

0053-0005 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with 0053-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0053-0005?
Check Price and Availability of 0053-0005, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 0053-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0053-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0053-0005
  • 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 0053-0005 available by request