2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid

C23H23BrN4O5 — CID 156654172

About 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid

2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid (PubChem CID 156654172) has the molecular formula C23H23BrN4O5 and a molecular weight of 515.36 g/mol. Its IUPAC name is 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid
• PubChem CID: 156654172
• Molecular Formula: C23H23BrN4O5
• Molecular Weight: 515.36 g/mol
• Exact Mass: 514.09
• IUPAC Name: 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid
• SMILES: CCCC(NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(OCC=NOCC(=O)O)cc1
• InChI: InChI=1S/C23H23BrN4O5/c1-2-4-20(28-23(31)17(14-25)13-18-5-3-6-21(24)27-18)16-7-9-19(10-8-16)32-12-11-26-33-15-22(29)30/h3,5-11,13,20H,2,4,12,15H2,1H3,(H,28,31)(H,29,30)/b17-13+,26-11?
• InChIKey: YBQANBRUXJEZKS-MFCRSIBDSA-N
• XLogP: 3.87
• TPSA: 133.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.36
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid?

The IUPAC name of 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid (CID 156654172) is 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid.

What is the SMILES notation for 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid?

The canonical SMILES for 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid is CCCC(NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccc(OCC=NOCC(=O)O)cc1.

What is the InChIKey of 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid?

The InChIKey is YBQANBRUXJEZKS-MFCRSIBDSA-N. The full InChI is InChI=1S/C23H23BrN4O5/c1-2-4-20(28-23(31)17(14-25)13-18-5-3-6-21(24)27-18)16-7-9-19(10-8-16)32-12-11-26-33-15-22(29)30/h3,5-11,13,20H,2,4,12,15H2,1H3,(H,28,31)(H,29,30)/b17-13+,26-11?.

What are the key properties of 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid?

2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid has a molecular weight of 515.36 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 156654172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).