5-Methyl-2-[(trans)-4-chlorocinnamoyl]-3(2H)-isoxazolone

ID: ALA2270278

Chembl Id: CHEMBL2270278

PubChem CID: 76315941

Max Phase: Preclinical

Molecular Formula: C13H10ClNO3

Molecular Weight: 263.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)n(C(=O)/C=C/c2ccc(Cl)cc2)o1

Standard InChI:  InChI=1S/C13H10ClNO3/c1-9-8-13(17)15(18-9)12(16)7-4-10-2-5-11(14)6-3-10/h2-8H,1H3/b7-4+

Standard InChI Key:  FULPJSURHVRELN-QPJJXVBHSA-N

Alternative Forms

1. Parent:

   

   ALA2270278

   2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-5-methyl-1,2-oxazol-3-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: 263.68

Molecular Weight (Monoisotopic): 263.0349

AlogP: 2.76

#Rotatable Bonds: 2

Polar Surface Area: 52.21

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -0.51

References

1. Miyake T, Yagasaki Y, Kagabu S.  (2012)  Potential new fungicides: N-acyl-5-methyl-3(2H)-isoxazolone derivatives,  37  (1): [10.1584/jpestics.D11-004]

Source

Source(1):

• Scientific Literature