Clomiphene

C₂₆H₂₈ClNO — CID 2800

About Clomiphene

Clomiphene (PubChem CID 2800) has the molecular formula C₂₆H₂₈ClNO and a molecular weight of 405.97 g/mol. Its IUPAC name is 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine.

Molecular Properties

• Compound Name: Clomiphene
• PubChem CID: 2800
• Molecular Formula: C₂₆H₂₈ClNO
• Molecular Weight: 405.97 g/mol
• Exact Mass: 405.19
• IUPAC Name: 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine
• SMILES: CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
• InChIKey: GKIRPKYJQBWNGO-UHFFFAOYSA-N
• XLogP: 6.56
• 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	6.56
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 Clomiphene?

The IUPAC name of Clomiphene (CID 2800) is 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine.

What is the SMILES notation for Clomiphene?

The canonical SMILES for Clomiphene is CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of Clomiphene?

The InChIKey is GKIRPKYJQBWNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3.

What are the key properties of Clomiphene?

Clomiphene has a molecular weight of 405.97 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Clomiphene is sourced from PubChem (CID 2800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2800 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 700 — approved-drug record (CC BY-SA 4.0)

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