Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate

C₁₇H₁₃ClO₃ — CID 13176547

About Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate

Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate (PubChem CID 13176547) has the molecular formula C₁₇H₁₃ClO₃ and a molecular weight of 300.74 g/mol. Its IUPAC name is prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate.

Molecular Properties

• Compound Name: Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate
• PubChem CID: 13176547
• Molecular Formula: C₁₇H₁₃ClO₃
• Molecular Weight: 300.74 g/mol
• Exact Mass: 300.06
• IUPAC Name: prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate
• SMILES: C#CCOC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C17H13ClO3/c1-2-11-20-17(19)14-5-9-16(10-6-14)21-12-13-3-7-15(18)8-4-13/h1,3-10H,11-12H2
• InChIKey: LAWURLYKURNKIM-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.74
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate?

The IUPAC name of Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate (CID 13176547) is prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate.

What is the SMILES notation for Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate?

The canonical SMILES for Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate is C#CCOC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1.

What is the InChIKey of Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate?

The InChIKey is LAWURLYKURNKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-2-11-20-17(19)14-5-9-16(10-6-14)21-12-13-3-7-15(18)8-4-13/h1,3-10H,11-12H2.

What are the key properties of Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate?

Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate has a molecular weight of 300.74 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 13176547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 13176547 — identifiers, structure, computed properties (public domain)

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