3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid

C₁₄H₁₀Cl₂O₃S — CID 76918308

About 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76918308) has the molecular formula C₁₄H₁₀Cl₂O₃S and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 76918308
• Molecular Formula: C₁₄H₁₀Cl₂O₃S
• Molecular Weight: 329.20 g/mol
• Exact Mass: 327.97
• IUPAC Name: 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc(COc2c(Cl)cccc2Cl)s1
• InChI: InChI=1S/C14H10Cl2O3S/c15-11-2-1-3-12(16)14(11)19-8-10-5-4-9(20-10)6-7-13(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: VNVZMUTVBYSCEW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.20
LogP ≤ 5	4.73
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 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid (CID 76918308) is 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(COc2c(Cl)cccc2Cl)s1.

What is the InChIKey of 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is VNVZMUTVBYSCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O3S/c15-11-2-1-3-12(16)14(11)19-8-10-5-4-9(20-10)6-7-13(17)18/h1-7H,8H2,(H,17,18).

What are the key properties of 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid?

3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 329.20 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2,6-dichlorophenoxy)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76918308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 76918308 — identifiers, structure, computed properties (public domain)

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