(E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid

C₁₄H₁₂O₃ — CID 170872382

About (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid (PubChem CID 170872382) has the molecular formula C₁₄H₁₂O₃ and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid
• PubChem CID: 170872382
• Molecular Formula: C₁₄H₁₂O₃
• Molecular Weight: 228.25 g/mol
• Exact Mass: 228.08
• IUPAC Name: (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)O)cc2)o1
• InChI: InChI=1S/C14H12O3/c1-10-2-8-13(17-10)12-6-3-11(4-7-12)5-9-14(15)16/h2-9H,1H3,(H,15,16)/b9-5+
• InChIKey: IBYJDTGWSUHODJ-WEVVVXLNSA-N
• XLogP: 3.35
• TPSA: 50.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.25
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid (CID 170872382) is (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid is Cc1ccc(-c2ccc(/C=C/C(=O)O)cc2)o1.

What is the InChIKey of (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid?

The InChIKey is IBYJDTGWSUHODJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H12O3/c1-10-2-8-13(17-10)12-6-3-11(4-7-12)5-9-14(15)16/h2-9H,1H3,(H,15,16)/b9-5+.

What are the key properties of (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid?

(E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 228.25 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(5-methylfuran-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170872382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170872382 — identifiers, structure, computed properties (public domain)

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