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

ID: ALA2286453

Chembl Id: CHEMBL2286453

PubChem CID: 46944654

Max Phase: Preclinical

Molecular Formula: C13H9BrO3

Molecular Weight: 293.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(Br)cc1)c1occc1O

Standard InChI:  InChI=1S/C13H9BrO3/c14-10-4-1-9(2-5-10)3-6-11(15)13-12(16)7-8-17-13/h1-8,16H/b6-3+

Standard InChI Key:  JNCWWKDKZFLQRY-ZZXKWVIFSA-N

Alternative Forms

1. Parent:

   

   ALA2286453

   (E)-3-(4-bromophenyl)-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: 293.12

Molecular Weight (Monoisotopic): 291.9735

AlogP: 3.64

#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: 4.07

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: 0.03

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