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

C23H23I2NO4 — CID 89140319

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

2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde (PubChem CID 89140319) has the molecular formula C23H23I2NO4 and a molecular weight of 631.25 g/mol. Its IUPAC name is 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde
• PubChem CID: 89140319
• Molecular Formula: C23H23I2NO4
• Molecular Weight: 631.25 g/mol
• Exact Mass: 630.97
• IUPAC Name: 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde
• SMILES: CCN(CC)CCOc1c(I)cc(C(=O)c2c(CC=O)oc3ccccc23)cc1I
• InChI: InChI=1S/C23H23I2NO4/c1-3-26(4-2)10-12-29-23-17(24)13-15(14-18(23)25)22(28)21-16-7-5-6-8-19(16)30-20(21)9-11-27/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3
• InChIKey: KTYKAHNYKBTVAO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 59.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.25
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde (CID 89140319) is 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde.

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

The canonical SMILES for 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde is CCN(CC)CCOc1c(I)cc(C(=O)c2c(CC=O)oc3ccccc23)cc1I.

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

The InChIKey is KTYKAHNYKBTVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23I2NO4/c1-3-26(4-2)10-12-29-23-17(24)13-15(14-18(23)25)22(28)21-16-7-5-6-8-19(16)30-20(21)9-11-27/h5-8,11,13-14H,3-4,9-10,12H2,1-2H3.

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

2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde has a molecular weight of 631.25 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde is sourced from PubChem (CID 89140319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).