[2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate

C31H22BrN3O4 — CID 59578749

About [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate

[2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate (PubChem CID 59578749) has the molecular formula C31H22BrN3O4 and a molecular weight of 580.44 g/mol. Its IUPAC name is [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate.

Molecular Properties

• Compound Name: [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate
• PubChem CID: 59578749
• Molecular Formula: C31H22BrN3O4
• Molecular Weight: 580.44 g/mol
• Exact Mass: 579.08
• IUPAC Name: [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate
• SMILES: N#C/C(=C\c1cccc(Br)n1)C(=O)NC(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C31H22BrN3O4/c32-28-13-7-12-26(34-28)18-25(19-33)30(37)35-27(21-8-3-1-4-9-21)20-39-31(38)24-16-14-23(15-17-24)29(36)22-10-5-2-6-11-22/h1-18,27H,20H2,(H,35,37)/b25-18+
• InChIKey: UONXDKXEZOJPNJ-XIEYBQDHSA-N
• XLogP: 5.70
• TPSA: 109.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.44
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate?

The IUPAC name of [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate (CID 59578749) is [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate.

What is the SMILES notation for [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate?

The canonical SMILES for [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate is N#C/C(=C\c1cccc(Br)n1)C(=O)NC(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate?

The InChIKey is UONXDKXEZOJPNJ-XIEYBQDHSA-N. The full InChI is InChI=1S/C31H22BrN3O4/c32-28-13-7-12-26(34-28)18-25(19-33)30(37)35-27(21-8-3-1-4-9-21)20-39-31(38)24-16-14-23(15-17-24)29(36)22-10-5-2-6-11-22/h1-18,27H,20H2,(H,35,37)/b25-18+.

What are the key properties of [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate?

[2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate has a molecular weight of 580.44 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-2-phenylethyl] 4-benzoylbenzoate is sourced from PubChem (CID 59578749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).