(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid

C₁₅H₁₂BrNO₃ — CID 80633413

About (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633413) has the molecular formula C₁₅H₁₂BrNO₃ and a molecular weight of 334.17 g/mol. Its IUPAC name is (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 80633413
• Molecular Formula: C₁₅H₁₂BrNO₃
• Molecular Weight: 334.17 g/mol
• Exact Mass: 333.00
• IUPAC Name: (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid
• SMILES: Cc1cc(/C=C/C(=O)O)cnc1Oc1ccccc1Br
• InChI: InChI=1S/C15H12BrNO3/c1-10-8-11(6-7-14(18)19)9-17-15(10)20-13-5-3-2-4-12(13)16/h2-9H,1H3,(H,18,19)/b7-6+
• InChIKey: QUGPYAXPLGUVDK-VOTSOKGWSA-N
• XLogP: 4.04
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.17
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
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 (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 80633413) is (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cnc1Oc1ccccc1Br.

What is the InChIKey of (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?

The InChIKey is QUGPYAXPLGUVDK-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-10-8-11(6-7-14(18)19)9-17-15(10)20-13-5-3-2-4-12(13)16/h2-9H,1H3,(H,18,19)/b7-6+.

What are the key properties of (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid?

(E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 334.17 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-(2-bromophenoxy)-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 80633413 — identifiers, structure, computed properties (public domain)

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