ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C26H25IN2O5 — CID 139561063

About ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139561063) has the molecular formula C26H25IN2O5 and a molecular weight of 572.40 g/mol. Its IUPAC name is ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 139561063
• Molecular Formula: C26H25IN2O5
• Molecular Weight: 572.40 g/mol
• Exact Mass: 572.08
• IUPAC Name: ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(CNc3cncc(OC)c3)cc2c1
• InChI: InChI=1S/C26H25IN2O5/c1-3-32-25(30)11-18-6-4-5-7-24(18)33-16-17-8-19-10-22(34-26(19)23(27)9-17)15-29-20-12-21(31-2)14-28-13-20/h4-10,12-14,29H,3,11,15-16H2,1-2H3
• InChIKey: ILEMZPPLWXICMT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 82.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.40
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139561063) is ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(CNc3cncc(OC)c3)cc2c1.

What is the InChIKey of ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The InChIKey is ILEMZPPLWXICMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25IN2O5/c1-3-32-25(30)11-18-6-4-5-7-24(18)33-16-17-8-19-10-22(34-26(19)23(27)9-17)15-29-20-12-21(31-2)14-28-13-20/h4-10,12-14,29H,3,11,15-16H2,1-2H3.

What are the key properties of ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 572.40 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-iodo-2-[[(5-methoxy-3-pyridinyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139561063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).