(R)-1-(3-chlorophenyl)propyl acetate

ID: ALA2251659

PubChem CID: 44128246

Max Phase: Preclinical

Molecular Formula: C11H13ClO2

Molecular Weight: 212.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H](OC(C)=O)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C11H13ClO2/c1-3-11(14-8(2)13)9-5-4-6-10(12)7-9/h4-7,11H,3H2,1-2H3/t11-/m1/s1

Standard InChI Key:  PYTRSKKYZITAFL-LLVKDONJSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   13.4492  -15.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4481  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1561  -16.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8658  -16.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8630  -15.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1543  -14.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5691  -14.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2784  -15.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5660  -14.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2814  -16.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414  -14.9861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.2722  -13.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2691  -12.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9814  -14.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
  1 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251659

   [(1R)-1-(3-chlorophenyl)propyl] acetate

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: 212.68

Molecular Weight (Monoisotopic): 212.0604

AlogP: 3.35

#Rotatable Bonds: 3

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: 3.19

CX LogD: 3.19

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.72

Np Likeness Score: -0.21

References

1. Saiz-Urra L, Bustillo Pérez AJ, Cruz-Monteagudo M, Pinedo-Rivilla C, Aleu J, Hernández-Galán R, Collado IG..  (2009)  Global antifungal profile optimization of chlorophenyl derivatives against Botrytis cinerea and Colletotrichum gloeosporioides.,  57  (11): [PMID:19489624] [10.1021/jf900375x]

Source

Source(1):

• Scientific Literature