ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate

C23H23IO5 — CID 139560150

About ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139560150) has the molecular formula C23H23IO5 and a molecular weight of 506.34 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 139560150
• Molecular Formula: C23H23IO5
• Molecular Weight: 506.34 g/mol
• Exact Mass: 506.06
• IUPAC Name: ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(C(O)C3CC3)cc2c1
• InChI: InChI=1S/C23H23IO5/c1-2-27-21(25)12-16-5-3-4-6-19(16)28-13-14-9-17-11-20(22(26)15-7-8-15)29-23(17)18(24)10-14/h3-6,9-11,15,22,26H,2,7-8,12-13H2,1H3
• InChIKey: IALDHELNYMHRKG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 68.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.34
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139560150) is ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(C(O)C3CC3)cc2c1.

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

The InChIKey is IALDHELNYMHRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IO5/c1-2-27-21(25)12-16-5-3-4-6-19(16)28-13-14-9-17-11-20(22(26)15-7-8-15)29-23(17)18(24)10-14/h3-6,9-11,15,22,26H,2,7-8,12-13H2,1H3.

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

ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 506.34 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[cyclopropyl(hydroxy)methyl]-7-iodo-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).