(2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide

C22H24Br2N4O4Se2 — CID 142589385

About (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide

(2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 142589385) has the molecular formula C22H24Br2N4O4Se2 and a molecular weight of 726.19 g/mol. Its IUPAC name is (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

• Compound Name: (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
• PubChem CID: 142589385
• Molecular Formula: C22H24Br2N4O4Se2
• Molecular Weight: 726.19 g/mol
• Exact Mass: 725.85
• IUPAC Name: (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
• SMILES: O=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(Br)cc1)=N/O)/C(Cc1ccc(Br)cc1)=N/O
• InChI: InChI=1S/C22H24Br2N4O4Se2/c23-17-5-1-15(2-6-17)13-19(27-31)21(29)25-9-11-33-34-12-10-26-22(30)20(28-32)14-16-3-7-18(24)8-4-16/h1-8,31-32H,9-14H2,(H,25,29)(H,26,30)/b27-19+,28-20+
• InChIKey: RFJJIMGBWOWCPZ-MKYUKRCKSA-N
• XLogP: 3.05
• TPSA: 123.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.19
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?

The IUPAC name of (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide (CID 142589385) is (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide.

What is the SMILES notation for (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?

The canonical SMILES for (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(Br)cc1)=N/O)/C(Cc1ccc(Br)cc1)=N/O.

What is the InChIKey of (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?

The InChIKey is RFJJIMGBWOWCPZ-MKYUKRCKSA-N. The full InChI is InChI=1S/C22H24Br2N4O4Se2/c23-17-5-1-15(2-6-17)13-19(27-31)21(29)25-9-11-33-34-12-10-26-22(30)20(28-32)14-16-3-7-18(24)8-4-16/h1-8,31-32H,9-14H2,(H,25,29)(H,26,30)/b27-19+,28-20+.

What are the key properties of (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?

(2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 726.19 g/mol, XLogP of 3.05, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 142589385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).