(E)-methyl 3-(prop-2-ynyloxy)acrylate

ID: ALA1097382

PubChem CID: 10997111

Max Phase: Preclinical

Molecular Formula: C7H8O3

Molecular Weight: 140.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCO/C=C/C(=O)OC

Standard InChI:  InChI=1S/C7H8O3/c1-3-5-10-6-4-7(8)9-2/h1,4,6H,5H2,2H3/b6-4+

Standard InChI Key:  DQNPVZKQMRLEII-GQCTYLIASA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
   14.6498  -18.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4747  -18.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2475  -17.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3005  -18.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4226  -17.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0203  -16.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1954  -16.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931  -15.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7727  -17.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9478  -17.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  5  6  2  0
  1  2  1  0
  6  7  1  0
  2  4  3  0
  7  8  2  0
  7  9  1  0
  3  5  1  0
  9 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1097382

   methyl (E)-3-prop-2-ynoxyprop-2-enoate

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: 140.14

Molecular Weight (Monoisotopic): 140.0473

AlogP: 0.32

#Rotatable Bonds: 3

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.66

CX LogD: 0.66

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.19

Np Likeness Score: 0.23

References

1. León LG, Ríos-Luci C, Tejedor D, Pérez-Roth E, Montero JC, Pandiella A, García-Tellado F, Padrón JM..  (2010)  Mitotic arrest induced by a novel family of DNA topoisomerase II inhibitors.,  53  (9): [PMID:20405921] [10.1021/jm100155y]

Source

Source(1):

• Scientific Literature