(1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate

C33H41F2NO5Si — CID 100999097

IUPAC(1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(=C(F)F)C(O)COCc1ccccc1
InChIInChI=1S/C33H41F2NO5Si/c1-25(2)36(32(38)41-30(31(34)35)29(37)24-39-23-26-15-9-6-10-16-26)21-22-40-42(33(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,25,29,37H,21-24H2,1-5H3
InChIKeyXSAUBBQVSRFMCT-UHFFFAOYSA-N
MW597.78 g/mol
LogP6.10
Rot. Bonds13

About (1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate

(1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate (PubChem CID 100999097) has the molecular formula C33H41F2NO5Si and a molecular weight of 597.78 g/mol. Its IUPAC name is (1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
PubChem CID100999097
Molecular FormulaC33H41F2NO5Si
Molecular Weight597.78 g/mol
Exact Mass597.27
IUPAC Name(1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(=C(F)F)C(O)COCc1ccccc1
InChIInChI=1S/C33H41F2NO5Si/c1-25(2)36(32(38)41-30(31(34)35)29(37)24-39-23-26-15-9-6-10-16-26)21-22-40-42(33(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,25,29,37H,21-24H2,1-5H3
InChIKeyXSAUBBQVSRFMCT-UHFFFAOYSA-N
XLogP6.10
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
The IUPAC name of (1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate (CID 100999097) is (1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for (1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for (1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate is CC(C)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(=C(F)F)C(O)COCc1ccccc1.
What is the InChIKey of (1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
The InChIKey is XSAUBBQVSRFMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2NO5Si/c1-25(2)36(32(38)41-30(31(34)35)29(37)24-39-23-26-15-9-6-10-16-26)21-22-40-42(33(3,4)5,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20,25,29,37H,21-24H2,1-5H3.
What are the key properties of (1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate?
(1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate has a molecular weight of 597.78 g/mol, XLogP of 6.10, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 100999097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).