Toremifene

C₂₆H₂₈ClNO — CID 3005573

About Toremifene

Toremifene (PubChem CID 3005573) has the molecular formula C₂₆H₂₈ClNO and a molecular weight of 405.97 g/mol. Its IUPAC name is 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: Toremifene
• PubChem CID: 3005573
• Molecular Formula: C₂₆H₂₈ClNO
• Molecular Weight: 405.97 g/mol
• Exact Mass: 405.19
• IUPAC Name: 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
• InChIKey: XFCLJVABOIYOMF-QPLCGJKRSA-N
• XLogP: 6.22
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.97
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Toremifene?

The IUPAC name of Toremifene (CID 3005573) is 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for Toremifene?

The canonical SMILES for Toremifene is CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of Toremifene?

The InChIKey is XFCLJVABOIYOMF-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-.

What are the key properties of Toremifene?

Toremifene has a molecular weight of 405.97 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Toremifene is sourced from PubChem (CID 3005573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3005573 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2709 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.