(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide

C22H21BrN2O3 — CID 94848872

About (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide

(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 94848872) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 94848872
• Molecular Formula: C22H21BrN2O3
• Molecular Weight: 441.33 g/mol
• Exact Mass: 440.07
• IUPAC Name: (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
• SMILES: C=CCOc1c(Br)cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc1OCC
• InChI: InChI=1S/C22H21BrN2O3/c1-4-10-28-21-19(23)12-16(13-20(21)27-5-2)11-17(14-24)22(26)25-18-8-6-15(3)7-9-18/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,25,26)/b17-11-
• InChIKey: HJVMHSFGSSZPAE-BOPFTXTBSA-N
• XLogP: 5.27
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.33
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 94848872) is (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide is C=CCOc1c(Br)cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc1OCC.

What is the InChIKey of (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is HJVMHSFGSSZPAE-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-4-10-28-21-19(23)12-16(13-20(21)27-5-2)11-17(14-24)22(26)25-18-8-6-15(3)7-9-18/h4,6-9,11-13H,1,5,10H2,2-3H3,(H,25,26)/b17-11-.

What are the key properties of (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide?

(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 441.33 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 94848872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).