(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide

C21H18Br2N2O2 — CID 31057164

About (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide

(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 31057164) has the molecular formula C21H18Br2N2O2 and a molecular weight of 490.20 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 31057164
• Molecular Formula: C21H18Br2N2O2
• Molecular Weight: 490.20 g/mol
• Exact Mass: 487.97
• IUPAC Name: (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
• SMILES: C=CCOc1c(Br)cc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)cc1Br
• InChI: InChI=1S/C21H18Br2N2O2/c1-3-9-27-20-18(22)11-15(12-19(20)23)10-17(13-24)21(26)25-14(2)16-7-5-4-6-8-16/h3-8,10-12,14H,1,9H2,2H3,(H,25,26)/b17-10+/t14-/m1/s1
• InChIKey: ZPJWOWAJNFQABW-NGWPFTMJSA-N
• XLogP: 5.56
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.20
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 31057164) is (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide is C=CCOc1c(Br)cc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)cc1Br.

What is the InChIKey of (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?

The InChIKey is ZPJWOWAJNFQABW-NGWPFTMJSA-N. The full InChI is InChI=1S/C21H18Br2N2O2/c1-3-9-27-20-18(22)11-15(12-19(20)23)10-17(13-24)21(26)25-14(2)16-7-5-4-6-8-16/h3-8,10-12,14H,1,9H2,2H3,(H,25,26)/b17-10+/t14-/m1/s1.

What are the key properties of (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?

(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 490.20 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 31057164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).