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

ID: ALA2286449

Chembl Id: CHEMBL2286449

PubChem CID: 46944626

Max Phase: Preclinical

Molecular Formula: C11H8O4

Molecular Weight: 204.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccco1)c1occc1O

Standard InChI:  InChI=1S/C11H8O4/c12-9(11-10(13)5-7-15-11)4-3-8-2-1-6-14-8/h1-7,13H/b4-3+

Standard InChI Key:  DNVYRHQQUWCMNO-ONEGZZNKSA-N

Alternative Forms

1. Parent:

   

   ALA2286449

   (E)-3-(furan-2-yl)-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: 204.18

Molecular Weight (Monoisotopic): 204.0423

AlogP: 2.47

#Rotatable Bonds: 3

Polar Surface Area: 63.58

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.16

CX Basic pKa: ┄

CX LogP: 2.36

CX LogD: 0.55

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.62

Np Likeness Score: -0.32

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