(E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

C23H25BrN2O3 — CID 19172479

About (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 19172479) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• PubChem CID: 19172479
• Molecular Formula: C23H25BrN2O3
• Molecular Weight: 457.37 g/mol
• Exact Mass: 456.10
• IUPAC Name: (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• SMILES: CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)cc1OC
• InChI: InChI=1S/C23H25BrN2O3/c1-3-4-5-6-12-29-21-11-10-17(14-22(21)28-2)13-18(16-25)23(27)26-20-9-7-8-19(24)15-20/h7-11,13-15H,3-6,12H2,1-2H3,(H,26,27)/b18-13+
• InChIKey: SNUDZEZKIRPDTK-QGOAFFKASA-N
• XLogP: 5.96
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.37
LogP ≤ 5	5.96
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (CID 19172479) is (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)cc1OC.

What is the InChIKey of (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

The InChIKey is SNUDZEZKIRPDTK-QGOAFFKASA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-3-4-5-6-12-29-21-11-10-17(14-22(21)28-2)13-18(16-25)23(27)26-20-9-7-8-19(24)15-20/h7-11,13-15H,3-6,12H2,1-2H3,(H,26,27)/b18-13+.

What are the key properties of (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?

(E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 457.37 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19172479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).