[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C₁₇H₁₁BrClFO₃ — CID 7486605

About [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 7486605) has the molecular formula C₁₇H₁₁BrClFO₃ and a molecular weight of 397.63 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
• PubChem CID: 7486605
• Molecular Formula: C₁₇H₁₁BrClFO₃
• Molecular Weight: 397.63 g/mol
• Exact Mass: 395.96
• IUPAC Name: [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1cc(Br)ccc1F)OCC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H11BrClFO3/c18-12-6-7-15(20)11(9-12)5-8-17(22)23-10-16(21)13-3-1-2-4-14(13)19/h1-9H,10H2/b8-5+
• InChIKey: ABJKQMIMWITATP-VMPITWQZSA-N
• XLogP: 4.68
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?

The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 7486605) is [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?

The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1cc(Br)ccc1F)OCC(=O)c1ccccc1Cl.

What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?

The InChIKey is ABJKQMIMWITATP-VMPITWQZSA-N. The full InChI is InChI=1S/C17H11BrClFO3/c18-12-6-7-15(20)11(9-12)5-8-17(22)23-10-16(21)13-3-1-2-4-14(13)19/h1-9H,10H2/b8-5+.

What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?

[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 397.63 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7486605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7486605 — identifiers, structure, computed properties (public domain)

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