(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide

C29H27FN2O4 — CID 126077174

About (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 126077174) has the molecular formula C29H27FN2O4 and a molecular weight of 486.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 126077174
• Molecular Formula: C29H27FN2O4
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.20
• IUPAC Name: (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide
• SMILES: C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc(OCC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C29H27FN2O4/c1-4-6-22-15-21(16-23(18-31)29(33)32-25-11-13-26(34-3)14-12-25)17-27(35-5-2)28(22)36-19-20-7-9-24(30)10-8-20/h4,7-17H,1,5-6,19H2,2-3H3,(H,32,33)/b23-16+
• InChIKey: MCCRAUWNSJLBGB-XQNSMLJCSA-N
• XLogP: 6.09
• TPSA: 80.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide (CID 126077174) is (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc(OCC)c1OCc1ccc(F)cc1.

What is the InChIKey of (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is MCCRAUWNSJLBGB-XQNSMLJCSA-N. The full InChI is InChI=1S/C29H27FN2O4/c1-4-6-22-15-21(16-23(18-31)29(33)32-25-11-13-26(34-3)14-12-25)17-27(35-5-2)28(22)36-19-20-7-9-24(30)10-8-20/h4,7-17H,1,5-6,19H2,2-3H3,(H,32,33)/b23-16+.

What are the key properties of (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide?

(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 486.54 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126077174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).