2-methoxy-4-methylacetophenone

ID: ALA447133

Cas Number: 35633-35-3

PubChem CID: 9167405

Product Number: M588856, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H12O2

Molecular Weight: 164.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C)ccc1C(C)=O

Standard InChI:  InChI=1S/C10H12O2/c1-7-4-5-9(8(2)11)10(6-7)12-3/h4-6H,1-3H3

Standard InChI Key:  WZHJIIIJSONKDI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   12.7630    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7618    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4747    0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1941    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1909    1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4727    2.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9088    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9096   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9033    2.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6198    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0
  1  2  2  0
  1  7  1  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA447133

   1-(2-Methoxy-4-methylphenyl)ethanone

Molecule Features

Natural Product: Yes

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: 164.20

Molecular Weight (Monoisotopic): 164.0837

AlogP: 2.21

#Rotatable Bonds: 2

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.63

Np Likeness Score: -0.46

References

1. Pérez-Vásquez A, Reyes A, Linares E, Bye R, Mata R..  (2005)  Phytotoxins from Hofmeisteria schaffneri: isolation and synthesis of 2'-(2' '-hydroxy-4' '-methylphenyl)-2'-oxoethyl acetate1.,  68  (6): [PMID:15974630] [10.1021/np0501278]

Source

Source(1):

• Scientific Literature