2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid

C21H24IN3O5 — CID 134543965

About 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid

2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid (PubChem CID 134543965) has the molecular formula C21H24IN3O5 and a molecular weight of 525.34 g/mol. Its IUPAC name is 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid.

Molecular Properties

• Compound Name: 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid
• PubChem CID: 134543965
• Molecular Formula: C21H24IN3O5
• Molecular Weight: 525.34 g/mol
• Exact Mass: 525.08
• IUPAC Name: 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid
• SMILES: COCCN(C(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H24IN3O5/c1-29-14-13-25(18-6-3-2-4-7-18)20(26)8-5-11-24(21(27)28)12-15-30-19-10-9-17(22)16-23-19/h2-10,16H,11-15H2,1H3,(H,27,28)/b8-5+
• InChIKey: ZKXYVSSUPNRCAC-VMPITWQZSA-N
• XLogP: 3.28
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.34
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid?

The IUPAC name of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid (CID 134543965) is 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid.

What is the SMILES notation for 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid?

The canonical SMILES for 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid is COCCN(C(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)O)c1ccccc1.

What is the InChIKey of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid?

The InChIKey is ZKXYVSSUPNRCAC-VMPITWQZSA-N. The full InChI is InChI=1S/C21H24IN3O5/c1-29-14-13-25(18-6-3-2-4-7-18)20(26)8-5-11-24(21(27)28)12-15-30-19-10-9-17(22)16-23-19/h2-10,16H,11-15H2,1H3,(H,27,28)/b8-5+.

What are the key properties of 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid?

2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid has a molecular weight of 525.34 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-iodo-2-pyridinyl)oxy]ethyl-[(E)-4-[N-(2-methoxyethyl)anilino]-4-oxobut-2-enyl]carbamic acid is sourced from PubChem (CID 134543965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).