Ethyl 3-(4-methylphenyl)prop-2-enoate

CAS No.：

Cat. No.: SC24781

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Product Name :Ethyl 3-(4-methylphenyl)prop-2-enoate

Cat. No.: :SC24781

Purity / Specification :—

CAS No. :20511-20-0

MDL No. :—

Molecular Formula :C₁₂H₁₄O₂

LogP :3.40

Molecular Weight :190.24

TPSA :26.3

Category :Building Blocks

HSN Code :—

SMILES Code :CCOC(=O)/C=C/c1ccc(C)cc1

Melting Point :—

InChI Key : :IMKVSWPEZCELRM-CMDGGOBGSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 190.2 Da

LogP ≤ 5✓ 3.40

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

64/100

Moderate — typical building block

Predicted LogP

3.40log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 26.3Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.