3-Ethoxy-benzaldehyde

ID: ALA22508

Cas Number: 22924-15-8

PubChem CID: 89908

Product Number: E135710, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H10O2

Molecular Weight: 150.18

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-Ethoxy-Benzaldehyde | 3-Ethoxybenzaldehyde|22924-15-8|m-Ethoxybenzaldehyde|Benzaldehyde, 3-ethoxy-|3-Ethoxy-benzaldehyde|Benzaldehyde, m-ethoxy-|MFCD00016606|EINECS 245-333-4|3-Ethoxybenzaldehyde, 98%|CHEMBL22508|SCHEMBL493931|DTXSID60177469|AKOS000174779|AS-12020|SY014535|E1133|FT-0615630|NS00027301|EN300-44025|W-107449|Z53836051|InChI=1/C9H10O2/c1-2-11-9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H

Canonical SMILES:  CCOc1cccc(C=O)c1

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

Standard InChI Key:  QZMGMXBYJZVAJN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.2375    1.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  4  1  0
  4  2  1  0
  5  3  2  0
  6  5  1  0
  7  8  1  0
  8  4  2  0
  9  7  2  0
 10  6  1  0
 11 10  1  0
  9  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA22508

   3-EthoxyBenzaldehyde

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: 1.90

#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: 1.88

CX LogD: 1.88

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.61

Np Likeness Score: -0.76

References

1. Master HE, Khan SI, Poojari KA..  (2003)  Synthesis of low molecular weight compounds with complement inhibition activity.,  13  (7): [PMID:12657256] [10.1016/s0960-894x(03)00112-4]

Source

Source(1):

• Scientific Literature