Tert-butyl 4-(4-ethyl-3-iodophenyl)-4-methyl-3-oxopentanoate
CAS No.：
Cat. No.: SC251578
Available on Request
Price on Request
Contact us for pricing, MOQ, and lead time
Product Name :Tert-butyl 4-(4-ethyl-3-iodophenyl)-4-methyl-3-oxopentanoate
Cat. No.: :SC251578
Purity / Specification :—
CAS No. :1256584-74-3
MDL No. :—
Molecular Formula :C18H25IO3
LogP :4.90
Molecular Weight :416.30
TPSA :43.4
Category :API Impurities
HSN Code :—
SMILES Code :CCC1=C(C=C(C=C1)C(C)(C)C(=O)CC(=O)OC(C)(C)C)I
Melting Point :—
InChI Key : :HTOKKYUVGMHADM-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 416.3 Da
LogP ≤ 5✓ 4.90
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i66/100
Moderate — typical building block
Predicted LogP
i4.90log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 43.4Ų · 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.