[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C₁₆H₁₃BrO₅ — CID 2379769

About [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 2379769) has the molecular formula C₁₆H₁₃BrO₅ and a molecular weight of 365.18 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
• PubChem CID: 2379769
• Molecular Formula: C₁₆H₁₃BrO₅
• Molecular Weight: 365.18 g/mol
• Exact Mass: 363.99
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
• SMILES: COc1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1
• InChI: InChI=1S/C16H13BrO5/c1-20-12-4-2-11(3-5-12)14(18)10-21-16(19)9-7-13-6-8-15(17)22-13/h2-9H,10H2,1H3/b9-7+
• InChIKey: WRHRXYVRCNGTLJ-VQHVLOKHSA-N
• XLogP: 3.49
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.18
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?

The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 2379769) is [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?

The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)o2)cc1.

What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?

The InChIKey is WRHRXYVRCNGTLJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H13BrO5/c1-20-12-4-2-11(3-5-12)14(18)10-21-16(19)9-7-13-6-8-15(17)22-13/h2-9H,10H2,1H3/b9-7+.

What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?

[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 365.18 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2379769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2379769 — identifiers, structure, computed properties (public domain)

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