(2E)-1-(3-Hydroxyfuran-2-yl)-3-(4-methylphenyl)prop-2-en-1-one

ID: ALA2286450

Chembl Id: CHEMBL2286450

PubChem CID: 46944627

Max Phase: Preclinical

Molecular Formula: C14H12O3

Molecular Weight: 228.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C/C(=O)c2occc2O)cc1

Standard InChI:  InChI=1S/C14H12O3/c1-10-2-4-11(5-3-10)6-7-12(15)14-13(16)8-9-17-14/h2-9,16H,1H3/b7-6+

Standard InChI Key:  BYAVYKLRSLOCAQ-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA2286450

   (E)-1-(3-hydroxyfuran-2-yl)-3-(4-methylphenyl)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: 228.25

Molecular Weight (Monoisotopic): 228.0786

AlogP: 3.19

#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: 3.81

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.65

Np Likeness Score: 0.04

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