2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate

C28H33I2NO5 — CID 57349086

About 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate

2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate (PubChem CID 57349086) has the molecular formula C28H33I2NO5 and a molecular weight of 717.38 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate
• PubChem CID: 57349086
• Molecular Formula: C28H33I2NO5
• Molecular Weight: 717.38 g/mol
• Exact Mass: 717.04
• IUPAC Name: 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate
• SMILES: CCN(CC)CCOc1c(I)cc(C(=O)c2oc(CC(=O)OCC(C)(C)C)c3ccccc23)cc1I
• InChI: InChI=1S/C28H33I2NO5/c1-6-31(7-2)12-13-34-27-21(29)14-18(15-22(27)30)25(33)26-20-11-9-8-10-19(20)23(36-26)16-24(32)35-17-28(3,4)5/h8-11,14-15H,6-7,12-13,16-17H2,1-5H3
• InChIKey: TUOBPPBVYUGZHH-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 68.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.38
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate?

The IUPAC name of 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate (CID 57349086) is 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate?

The canonical SMILES for 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate is CCN(CC)CCOc1c(I)cc(C(=O)c2oc(CC(=O)OCC(C)(C)C)c3ccccc23)cc1I.

What is the InChIKey of 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate?

The InChIKey is TUOBPPBVYUGZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33I2NO5/c1-6-31(7-2)12-13-34-27-21(29)14-18(15-22(27)30)25(33)26-20-11-9-8-10-19(20)23(36-26)16-24(32)35-17-28(3,4)5/h8-11,14-15H,6-7,12-13,16-17H2,1-5H3.

What are the key properties of 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate?

2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate has a molecular weight of 717.38 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 57349086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).