1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one

C₁₃H₁₇ClO₃ — CID 82161484

About 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one

1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one (PubChem CID 82161484) has the molecular formula C₁₃H₁₇ClO₃ and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one.

Molecular Properties

• Compound Name: 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one
• PubChem CID: 82161484
• Molecular Formula: C₁₃H₁₇ClO₃
• Molecular Weight: 256.73 g/mol
• Exact Mass: 256.09
• IUPAC Name: 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one
• SMILES: CCOc1cccc(C(Cl)C(=O)CC)c1OC
• InChI: InChI=1S/C13H17ClO3/c1-4-10(15)12(14)9-7-6-8-11(17-5-2)13(9)16-3/h6-8,12H,4-5H2,1-3H3
• InChIKey: HWSSVUCEKSZJAD-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	256.73
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one?

The IUPAC name of 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one (CID 82161484) is 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one.

What is the SMILES notation for 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one?

The canonical SMILES for 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one is CCOc1cccc(C(Cl)C(=O)CC)c1OC.

What is the InChIKey of 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one?

The InChIKey is HWSSVUCEKSZJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-4-10(15)12(14)9-7-6-8-11(17-5-2)13(9)16-3/h6-8,12H,4-5H2,1-3H3.

What are the key properties of 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one?

1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one has a molecular weight of 256.73 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one is sourced from PubChem (CID 82161484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 82161484 — identifiers, structure, computed properties (public domain)

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