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

ID: ALA2286455

Chembl Id: CHEMBL2286455

PubChem CID: 46944656

Max Phase: Preclinical

Molecular Formula: C13H9NO5

Molecular Weight: 259.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1occc1O

Standard InChI:  InChI=1S/C13H9NO5/c15-11(13-12(16)6-7-19-13)5-4-9-2-1-3-10(8-9)14(17)18/h1-8,16H/b5-4+

Standard InChI Key:  PBFJZHXJCGDVBC-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA2286455

   (E)-1-(3-hydroxyfuran-2-yl)-3-(3-nitrophenyl)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: 259.22

Molecular Weight (Monoisotopic): 259.0481

AlogP: 2.79

#Rotatable Bonds: 4

Polar Surface Area: 93.58

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.66

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.39

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