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

ID: ALA2286451

Chembl Id: CHEMBL2286451

PubChem CID: 46944628

Max Phase: Preclinical

Molecular Formula: C14H12O4

Molecular Weight: 244.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2occc2O)cc1

Standard InChI:  InChI=1S/C14H12O4/c1-17-11-5-2-10(3-6-11)4-7-12(15)14-13(16)8-9-18-14/h2-9,16H,1H3/b7-4+

Standard InChI Key:  RIDXPRPIPHYUTK-QPJJXVBHSA-N

Alternative Forms

1. Parent:

   

   ALA2286451

   (E)-1-(3-hydroxyfuran-2-yl)-3-(4-methoxyphenyl)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: 244.25

Molecular Weight (Monoisotopic): 244.0736

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 59.67

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: 3.14

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: 0.17

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