(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide

C₂₂H₁₉IN₂O₂ — CID 126246328

About (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126246328) has the molecular formula C₂₂H₁₉IN₂O₂ and a molecular weight of 470.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126246328
• Molecular Formula: C₂₂H₁₉IN₂O₂
• Molecular Weight: 470.31 g/mol
• Exact Mass: 470.05
• IUPAC Name: (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
• SMILES: C#CCOc1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1I
• InChI: InChI=1S/C22H19IN2O2/c1-2-13-27-21-11-10-18(15-20(21)23)14-19(16-24)22(26)25-12-6-9-17-7-4-3-5-8-17/h1,3-5,7-8,10-11,14-15H,6,9,12-13H2,(H,25,26)/b19-14-
• InChIKey: FQVTVAOGKPAAAT-RGEXLXHISA-N
• XLogP: 3.96
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.31
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide (CID 126246328) is (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide is C#CCOc1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1I.

What is the InChIKey of (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?

The InChIKey is FQVTVAOGKPAAAT-RGEXLXHISA-N. The full InChI is InChI=1S/C22H19IN2O2/c1-2-13-27-21-11-10-18(15-20(21)23)14-19(16-24)22(26)25-12-6-9-17-7-4-3-5-8-17/h1,3-5,7-8,10-11,14-15H,6,9,12-13H2,(H,25,26)/b19-14-.

What are the key properties of (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?

(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 470.31 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126246328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126246328 — identifiers, structure, computed properties (public domain)

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