(Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide

C28H26FIN2O3 — CID 126249695

About (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126249695) has the molecular formula C28H26FIN2O3 and a molecular weight of 584.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126249695
• Molecular Formula: C28H26FIN2O3
• Molecular Weight: 584.43 g/mol
• Exact Mass: 584.10
• IUPAC Name: (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(I)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C28H26FIN2O3/c1-2-34-26-17-22(16-25(30)27(26)35-19-21-10-12-24(29)13-11-21)15-23(18-31)28(33)32-14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-17H,2,6,9,14,19H2,1H3,(H,32,33)/b23-15-
• InChIKey: RUZVHZBBBJPFBE-HAHDFKILSA-N
• XLogP: 6.06
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.43
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide (CID 126249695) is (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc(I)c1OCc1ccc(F)cc1.

What is the InChIKey of (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide?

The InChIKey is RUZVHZBBBJPFBE-HAHDFKILSA-N. The full InChI is InChI=1S/C28H26FIN2O3/c1-2-34-26-17-22(16-25(30)27(26)35-19-21-10-12-24(29)13-11-21)15-23(18-31)28(33)32-14-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-17H,2,6,9,14,19H2,1H3,(H,32,33)/b23-15-.

What are the key properties of (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide?

(Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 584.43 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126249695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).