Ethyl 2-phenyl-5-(o-tolyloxy)benzofuran-3-carboxylate

ID: ALA3264519

Chembl Id: CHEMBL3264519

PubChem CID: 90656413

Max Phase: Preclinical

Molecular Formula: C24H20O4

Molecular Weight: 372.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(-c2ccccc2)oc2ccc(Oc3ccccc3C)cc12

Standard InChI:  InChI=1S/C24H20O4/c1-3-26-24(25)22-19-15-18(27-20-12-8-7-9-16(20)2)13-14-21(19)28-23(22)17-10-5-4-6-11-17/h4-15H,3H2,1-2H3

Standard InChI Key:  XPUDAHDXARCDTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3264519

   Ethyl 5-(2-methylphenoxy)-2-phenyl-1-benzofuran-3-carboxylate

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: 372.42

Molecular Weight (Monoisotopic): 372.1362

AlogP: 6.38

#Rotatable Bonds: 5

Polar Surface Area: 48.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -0.39

References

1. Yadav P, Singh P, Tewari AK..  (2014)  Design, synthesis, docking and anti-inflammatory evaluation of novel series of benzofuran based prodrugs.,  24  (10): [PMID:24745964] [10.1016/j.bmcl.2014.03.087]

Source

Source(1):

• Scientific Literature