Tamoxifen

C₂₆H₂₉NO — CID 2733526

About Tamoxifen

Tamoxifen (PubChem CID 2733526) has the molecular formula C₂₆H₂₉NO and a molecular weight of 371.52 g/mol. Its IUPAC name is 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: Tamoxifen
• PubChem CID: 2733526
• Molecular Formula: C₂₆H₂₉NO
• Molecular Weight: 371.52 g/mol
• Exact Mass: 371.22
• IUPAC Name: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
• SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
• InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
• XLogP: 6.00
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.52
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tamoxifen?

The IUPAC name of Tamoxifen (CID 2733526) is 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for Tamoxifen?

The canonical SMILES for Tamoxifen is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.

What is the InChIKey of Tamoxifen?

The InChIKey is NKANXQFJJICGDU-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-.

What are the key properties of Tamoxifen?

Tamoxifen has a molecular weight of 371.52 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Tamoxifen is sourced from PubChem (CID 2733526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2733526 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2561 — approved-drug record (CC BY-SA 4.0)

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