4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one

C₁₄H₁₁IO₂ — CID 139393005

About 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one

4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one (PubChem CID 139393005) has the molecular formula C₁₄H₁₁IO₂ and a molecular weight of 338.14 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one.

Molecular Properties

• Compound Name: 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one
• PubChem CID: 139393005
• Molecular Formula: C₁₄H₁₁IO₂
• Molecular Weight: 338.14 g/mol
• Exact Mass: 337.98
• IUPAC Name: 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one
• SMILES: C=C/C=C\c1c(C)oc(=O)c2cccc(I)c12
• InChI: InChI=1S/C14H11IO2/c1-3-4-6-10-9(2)17-14(16)11-7-5-8-12(15)13(10)11/h3-8H,1H2,2H3/b6-4-
• InChIKey: OJEZGDVACAQLQC-XQRVVYSFSA-N
• XLogP: 3.91
• TPSA: 30.21 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.14
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one?

The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one (CID 139393005) is 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one.

What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one?

The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one is C=C/C=C\c1c(C)oc(=O)c2cccc(I)c12.

What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one?

The InChIKey is OJEZGDVACAQLQC-XQRVVYSFSA-N. The full InChI is InChI=1S/C14H11IO2/c1-3-4-6-10-9(2)17-14(16)11-7-5-8-12(15)13(10)11/h3-8H,1H2,2H3/b6-4-.

What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one?

4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one has a molecular weight of 338.14 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1Z)-buta-1,3-dienyl]-5-iodo-3-methylisochromen-1-one is sourced from PubChem (CID 139393005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139393005 — identifiers, structure, computed properties (public domain)

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