4-isopropoxybenzaldehyde

ID: ALA5075900

Cas Number: 18962-05-5

PubChem CID: 250077

Product Number: I123152, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H12O2

Molecular Weight: 164.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(C=O)cc1

Standard InChI:  InChI=1S/C10H12O2/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-8H,1-2H3

Standard InChI Key:  WDANSDASCKBVKH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.0675    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.4704    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
  6  7  1  0
  7  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5075900

   4-Isopropoxybenzaldehyde

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: 2.29

#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: 2.30

CX LogD: 2.30

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.64

Np Likeness Score: -0.43

References

1. Ibrahim AIM, Batlle E, Sneha S, Jiménez R, Pequerul R, Parés X, Rüngeler T, Jha V, Tuccinardi T, Sadiq M, Frame F, Maitland NJ, Farrés J, Pors K..  (2022)  Expansion of the 4-(Diethylamino)benzaldehyde Scaffold to Explore the Impact on Aldehyde Dehydrogenase Activity and Antiproliferative Activity in Prostate Cancer.,  65  (5.0): [PMID:35212533] [10.1021/acs.jmedchem.1c01367]

Source

Source(1):

• Scientific Literature