methyl 3-chloro-4-methoxybenzoate

ID: ALA2252255

Cas Number: 37908-98-8

PubChem CID: 123469

Product Number: M170014, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H9ClO3

Molecular Weight: 200.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(OC)c(Cl)c1

Standard InChI:  InChI=1S/C9H9ClO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3

Standard InChI Key:  PINQDVFQCCFACD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.7093   -5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343   -5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468   -4.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718   -4.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -4.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -6.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0093   -5.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -3.8600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7093   -6.7179    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  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
  5 10  1  0
  4 12  1  0
  9 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252255

   METHYL 3-CHLORO-4-METHOXYBENZOATE

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: 200.62

Molecular Weight (Monoisotopic): 200.0240

AlogP: 2.14

#Rotatable Bonds: 2

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: 2.42

CX LogD: 2.42

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: -0.89

References

1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A..  (2007)  Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach.,  55  (23): [PMID:17927202] [10.1021/jf070014p]

Source

Source(1):

• Scientific Literature