Benzestrol

C₂₀H₂₆O₂ — CID 6827

About Benzestrol

Benzestrol (PubChem CID 6827) has the molecular formula C₂₀H₂₆O₂ and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol.

Molecular Properties

• Compound Name: Benzestrol
• PubChem CID: 6827
• Molecular Formula: C₂₀H₂₆O₂
• Molecular Weight: 298.43 g/mol
• Exact Mass: 298.19
• IUPAC Name: 4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol
• SMILES: CCC(c1ccc(O)cc1)C(CC)C(C)c1ccc(O)cc1
• InChI: InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3
• InChIKey: DUTFBSAKKUNBAL-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	298.43
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Benzestrol?

The IUPAC name of Benzestrol (CID 6827) is 4-[3-ethyl-4-(4-hydroxyphenyl)hexan-2-yl]phenol.

What is the SMILES notation for Benzestrol?

The canonical SMILES for Benzestrol is CCC(c1ccc(O)cc1)C(CC)C(C)c1ccc(O)cc1.

What is the InChIKey of Benzestrol?

The InChIKey is DUTFBSAKKUNBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3.

What are the key properties of Benzestrol?

Benzestrol has a molecular weight of 298.43 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Benzestrol is sourced from PubChem (CID 6827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6827 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 319 — approved-drug record (CC BY-SA 4.0)

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