2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran

C₁₅H₁₉ClO₂ — CID 66364854

About 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran

2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran (PubChem CID 66364854) has the molecular formula C₁₅H₁₉ClO₂ and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

• Compound Name: 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran
• PubChem CID: 66364854
• Molecular Formula: C₁₅H₁₉ClO₂
• Molecular Weight: 266.77 g/mol
• Exact Mass: 266.11
• IUPAC Name: 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran
• SMILES: ClCC1(CC2Cc3ccccc3O2)CCCOC1
• InChI: InChI=1S/C15H19ClO2/c16-10-15(6-3-7-17-11-15)9-13-8-12-4-1-2-5-14(12)18-13/h1-2,4-5,13H,3,6-11H2
• InChIKey: YNXABQSUIZWWKK-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	266.77
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran?

The IUPAC name of 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran (CID 66364854) is 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran.

What is the SMILES notation for 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran?

The canonical SMILES for 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran is ClCC1(CC2Cc3ccccc3O2)CCCOC1.

What is the InChIKey of 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran?

The InChIKey is YNXABQSUIZWWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2/c16-10-15(6-3-7-17-11-15)9-13-8-12-4-1-2-5-14(12)18-13/h1-2,4-5,13H,3,6-11H2.

What are the key properties of 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran?

2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 266.77 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(chloromethyl)oxan-3-yl]methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66364854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66364854 — identifiers, structure, computed properties (public domain)

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