ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate

C34H46F4I2N2O8Si — CID 158653623

About ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate

ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate (PubChem CID 158653623) has the molecular formula C34H46F4I2N2O8Si and a molecular weight of 968.63 g/mol. Its IUPAC name is ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate
• PubChem CID: 158653623
• Molecular Formula: C34H46F4I2N2O8Si
• Molecular Weight: 968.63 g/mol
• Exact Mass: 968.10
• IUPAC Name: ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate
• SMILES: CCOC(=O)C(CNCCO)C(=O)c1cc(I)c(F)cc1F.CCOC(=O)C(CNCCO[Si](C)(C)C(C)(C)C)C(=O)c1cc(I)c(F)cc1F
• InChI: InChI=1S/C20H30F2INO4Si.C14H16F2INO4/c1-7-27-19(26)14(12-24-8-9-28-29(5,6)20(2,3)4)18(25)13-10-17(23)16(22)11-15(13)21;1-2-22-14(21)9(7-18-3-4-19)13(20)8-5-12(17)11(16)6-10(8)15/h10-11,14,24H,7-9,12H2,1-6H3;5-6,9,18-19H,2-4,7H2,1H3
• InChIKey: IBVVYGWIEDZLAD-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate?

The IUPAC name of ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate (CID 158653623) is ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate.

What is the SMILES notation for ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate?

The canonical SMILES for ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate is CCOC(=O)C(CNCCO)C(=O)c1cc(I)c(F)cc1F.CCOC(=O)C(CNCCO[Si](C)(C)C(C)(C)C)C(=O)c1cc(I)c(F)cc1F.

What is the InChIKey of ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate?

The InChIKey is IBVVYGWIEDZLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2INO4Si.C14H16F2INO4/c1-7-27-19(26)14(12-24-8-9-28-29(5,6)20(2,3)4)18(25)13-10-17(23)16(22)11-15(13)21;1-2-22-14(21)9(7-18-3-4-19)13(20)8-5-12(17)11(16)6-10(8)15/h10-11,14,24H,7-9,12H2,1-6H3;5-6,9,18-19H,2-4,7H2,1H3.

What are the key properties of ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate?

ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate has a molecular weight of 968.63 g/mol, XLogP of 6.06, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate is sourced from PubChem (CID 158653623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).