4-ethenyl-3-methoxyphenol

ID: ALA4101357

PubChem CID: 6429334

Max Phase: Preclinical

Molecular Formula: C9H10O2

Molecular Weight: 150.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=Cc1ccc(O)cc1OC

Standard InChI:  InChI=1S/C9H10O2/c1-3-7-4-5-8(10)6-9(7)11-2/h3-6,10H,1H2,2H3

Standard InChI Key:  UMDJLUGAMDTLDI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   11.9518   -5.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2437   -5.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2376   -6.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9435   -7.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6516   -6.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6578   -5.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9538   -4.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5295   -7.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5233   -7.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374   -7.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6434   -8.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  1  7  1  0
  8  9  1  0
  3  8  1  0
 10 11  2  0
  4 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4101357

   4-Vinyl-3-methoxyphenol

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: 150.18

Molecular Weight (Monoisotopic): 150.0681

AlogP: 2.04

#Rotatable Bonds: 2

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.64

CX Basic pKa: ┄

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.70

Np Likeness Score: 1.13

References

1. Zhou D, Wei H, Jiang Z, Li X, Jiao K, Jia X, Hou Y, Li N..  (2017)  Natural potential neuroinflammatory inhibitors from Alhagi sparsifolia Shap.,  27  (4): [PMID:28073678] [10.1016/j.bmcl.2016.12.075]

Source

Source(1):

• Scientific Literature