4-phenyl-3-butyn-2-one

ID: ALA2288882

Cas Number: 1817-57-8

PubChem CID: 74555

Product Number: P160127, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H8O

Molecular Weight: 144.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)C#Cc1ccccc1

Standard InChI:  InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3

Standard InChI Key:  UPEUQDJSUFHFQP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   12.7894   -3.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3769   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5519   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7269   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894   -5.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4894   -5.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644   -5.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519   -4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644   -3.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4894   -3.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  2  5  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  4  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288882

   4-Phenyl-3-butyn-2-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: 144.17

Molecular Weight (Monoisotopic): 144.0575

AlogP: 1.63

#Rotatable Bonds: ┄

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.51

Np Likeness Score: -0.08

References

1. Chitwood DJ..  (2002)  Phytochemical based strategies for nematode control.,  40  [PMID:12147760] [10.1146/annurev.phyto.40.032602.130045]

2. Hampannavar GA, Karpoormath R, Palkar MB, Shaikh MS..  (2016)  An appraisal on recent medicinal perspective of curcumin degradant: Dehydrozingerone (DZG).,  24  (4): [PMID:26796952] [10.1016/j.bmc.2015.12.049]

Source

Source(1):

• Scientific Literature