5701-0670 Screening compound: (2E)-2-[(3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-4-methoxyphenyl)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one

5701-0670 Screening compound: (2E)-2-[(3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-4-methoxyphenyl)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one
5701-0670 Screening compound: (2E)-2-[(3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-4-methoxyphenyl)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5701-0670
(2E)-2-[(3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-4-methoxyphenyl)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one

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

5701-0670

Molecular Formula

C29H29ClO3 (C29 H29 ClO3)

Compound Name

(2E)-2-[(3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-4-methoxyphenyl)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one

IUPAC name

(2E)-2-[(3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-4-methoxyphenyl)methylidene]-1234-tetrahydronaphthalen-1-one

SMILES

CC(C)c1cc(Cl)c(C)cc1OCc(cc(/C=C(\CCc1c2cccc1)/C2=O)cc1)c1OC

InChI

InChI=1S/C29H29ClO3/c1-18(2)25-16-26(30)19(3)13-28(25)33-17-23-15-20(9-12-27(23)32-4)14-22-11-10-21-7-5-6-8-24(21)29(22)31/h5-9,12-16,18H,10-11,17H2,1-4H3

InChI Key

XEYVFVNRTSSOKH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02984697

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

8.217

Distribution Coefficient, logD

8.217

Water Solubility, LogSw

-6.47

Polar Surface Area

27.979

Acid Dissociation Constant (pKa)

22.34

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.60

5701-0670 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 5701-0670 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5701-0670?
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What is the minimum amount of 5701-0670 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5701-0670
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5701-0670
  • 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 5701-0670 available by request