4534-4114 Screening compound: N~1~-(2-methoxydibenzo[b,d]furan-3-yl)-2-methyl-3-nitrobenzamide

4534-4114 Screening compound: N~1~-(2-methoxydibenzo[b,d]furan-3-yl)-2-methyl-3-nitrobenzamide
4534-4114 Screening compound: N~1~-(2-methoxydibenzo[b,d]furan-3-yl)-2-methyl-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4534-4114
N~1~-(2-methoxydibenzo[b,d]furan-3-yl)-2-methyl-3-nitrobenzamide

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

4534-4114

Molecular Formula

C21H16N2O5 (C21 H16 N2 O5)

Compound Name

N~1~-(2-methoxydibenzo[b,d]furan-3-yl)-2-methyl-3-nitrobenzamide

IUPAC name

N-{4-methoxy-8-oxatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)351012-hexaen-5-yl}-2-methyl-3-nitrobenzamide

SMILES

Cc(c(C(Nc(cc1oc(cccc2)c2c1c1)c1OC)=O)ccc1)c1[N+]([O-])=O

InChI

InChI=1S/C21H16N2O5/c1-12-13(7-5-8-17(12)23(25)26)21(24)22-16-11-19-15(10-20(16)27-2)14-6-3-4-9-18(14)28-19/h3-11H,1-2H3,(H,22,24)

InChI Key

QYTLRVWZJUAWQZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01900244

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.147

Distribution Coefficient, logD

5.091

Water Solubility, LogSw

-5.28

Polar Surface Area

71.258

Acid Dissociation Constant (pKa)

8.26

Base Dissociation Constant (pKb)

-1.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

4534-4114 in Drug Discovery

Included in Screening Libraries

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4534-4114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4534-4114?
Check Price and Availability of 4534-4114, 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 4534-4114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4534-4114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4534-4114
  • 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 4534-4114 available by request