ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate

C24H31F2IO3Si — CID 155728005

IUPACethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate
SMILESCCOC(=O)C(F)(F)CC(I)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H31F2IO3Si/c1-5-29-22(28)24(25,26)18-19(27)16-17-30-31(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19H,5,16-18H2,1-4H3
InChIKeyHTTGKKBQAJUALD-UHFFFAOYSA-N
MW560.50 g/mol
LogP5.35
Rot. Bonds10

About ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate

ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate (PubChem CID 155728005) has the molecular formula C24H31F2IO3Si and a molecular weight of 560.50 g/mol. Its IUPAC name is ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate.

Molecular Properties

Compound Nameethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate
PubChem CID155728005
Molecular FormulaC24H31F2IO3Si
Molecular Weight560.50 g/mol
Exact Mass560.11
IUPAC Nameethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate
SMILESCCOC(=O)C(F)(F)CC(I)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H31F2IO3Si/c1-5-29-22(28)24(25,26)18-19(27)16-17-30-31(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19H,5,16-18H2,1-4H3
InChIKeyHTTGKKBQAJUALD-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate?
The IUPAC name of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate (CID 155728005) is ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate.
What is the SMILES notation for ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate?
The canonical SMILES for ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate is CCOC(=O)C(F)(F)CC(I)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate?
The InChIKey is HTTGKKBQAJUALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2IO3Si/c1-5-29-22(28)24(25,26)18-19(27)16-17-30-31(23(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19H,5,16-18H2,1-4H3.
What are the key properties of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate?
ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate has a molecular weight of 560.50 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoro-4-iodohexanoate is sourced from PubChem (CID 155728005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).