ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate

C24H30F2INO4Si — CID 91008546

About ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate

ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate (PubChem CID 91008546) has the molecular formula C24H30F2INO4Si and a molecular weight of 589.49 g/mol. Its IUPAC name is ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate
• PubChem CID: 91008546
• Molecular Formula: C24H30F2INO4Si
• Molecular Weight: 589.49 g/mol
• Exact Mass: 589.10
• IUPAC Name: ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate
• SMILES: C=C(C(=O)OCC)C1(C(=O)c2cc(I)cc(F)c2F)N=CC=C1CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H30F2INO4Si/c1-8-31-22(30)15(2)24(21(29)18-13-17(27)14-19(25)20(18)26)16(9-11-28-24)10-12-32-33(6,7)23(3,4)5/h9,11,13-14H,2,8,10,12H2,1,3-7H3
• InChIKey: RPKRSEKKIHVZGR-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate?

The IUPAC name of ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate (CID 91008546) is ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate.

What is the SMILES notation for ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate?

The canonical SMILES for ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate is C=C(C(=O)OCC)C1(C(=O)c2cc(I)cc(F)c2F)N=CC=C1CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate?

The InChIKey is RPKRSEKKIHVZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2INO4Si/c1-8-31-22(30)15(2)24(21(29)18-13-17(27)14-19(25)20(18)26)16(9-11-28-24)10-12-32-33(6,7)23(3,4)5/h9,11,13-14H,2,8,10,12H2,1,3-7H3.

What are the key properties of ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate?

ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate has a molecular weight of 589.49 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2,3-difluoro-5-iodobenzoyl)pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 91008546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).