8018-2181 Screening compound: 4-{4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl}-5-oxo-2-(1H-pyrrol-1-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

8018-2181 Screening compound: 4-{4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl}-5-oxo-2-(1H-pyrrol-1-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
8018-2181 Screening compound: 4-{4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl}-5-oxo-2-(1H-pyrrol-1-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-2181
4-{4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl}-5-oxo-2-(1H-pyrrol-1-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

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

8018-2181

Molecular Formula

C28H23ClN2O4 (C28 H23 ClN2 O4)

Compound Name

4-{4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl}-5-oxo-2-(1H-pyrrol-1-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

IUPAC name

4-{4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl}-5-oxo-2-(1H-pyrrol-1-yl)-5678-tetrahydro-4H-chromene-3-carbonitrile

SMILES

COc(cc(C1C(C#N)=C(n2cccc2)OC(CCC2)=C1C2=O)cc1)c1OCc(cccc1)c1Cl

InChI

InChI=1S/C28H23ClN2O4/c1-33-25-15-18(11-12-23(25)34-17-19-7-2-3-8-21(19)29)26-20(16-30)28(31-13-4-5-14-31)35-24-10-6-9-22(32)27(24)26/h2-5,7-8,11-15,26H,6,9-10,17H2,1H3/t26-/m1/s1

InChI Key

LCGFOOYUGNXFRW-AREMUKBSSA-N

MDL Number (MFCD)

MFCD07657382

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.95

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.055

Distribution Coefficient, logD

5.055

Water Solubility, LogSw

-5.46

Polar Surface Area

57.329

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

-7.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

8018-2181 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 8018-2181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-2181?
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What is the minimum amount of 8018-2181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-2181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-2181
  • 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 8018-2181 available by request