(2E)-3-(2,4-Dichlorophenyl)-1-(3-hydroxyfuran-2-yl)prop-2-en-1-one

ID: ALA2286454

Chembl Id: CHEMBL2286454

PubChem CID: 46944655

Max Phase: Preclinical

Molecular Formula: C13H8Cl2O3

Molecular Weight: 283.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(Cl)cc1Cl)c1occc1O

Standard InChI:  InChI=1S/C13H8Cl2O3/c14-9-3-1-8(10(15)7-9)2-4-11(16)13-12(17)5-6-18-13/h1-7,17H/b4-2+

Standard InChI Key:  UQUICCLKWNCVAX-DUXPYHPUSA-N

Alternative Forms

1. Parent:

   

   ALA2286454

   (E)-3-(2,4-dichlorophenyl)-1-(3-hydroxyfuran-2-yl)prop-2-en-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 283.11

Molecular Weight (Monoisotopic): 281.9850

AlogP: 4.19

#Rotatable Bonds: 3

Polar Surface Area: 50.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.16

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -0.56

References

1. Deng Y, He Y, Zhan T, Huang Q..  (2010)  Novel 2'-hydroxylfurylchalcones: synthesis and biological activity.,  345  (13): [PMID:20619399] [10.1016/j.carres.2010.05.017]

Source

Source(1):

• Scientific Literature