1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one

C19H29NO6Si — CID 54251521

IUPAC1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cc(OCCOCCO[Si](C)(C)C(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H29NO6Si/c1-7-18(21)16-14-15(8-9-17(16)20(22)23)25-12-10-24-11-13-26-27(5,6)19(2,3)4/h7-9,14H,1,10-13H2,2-6H3
InChIKeyQXBPPJFKRQKLLM-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.38
Rot. Bonds11

About 1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one

1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one (PubChem CID 54251521) has the molecular formula C19H29NO6Si and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one
PubChem CID54251521
Molecular FormulaC19H29NO6Si
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cc(OCCOCCO[Si](C)(C)C(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H29NO6Si/c1-7-18(21)16-14-15(8-9-17(16)20(22)23)25-12-10-24-11-13-26-27(5,6)19(2,3)4/h7-9,14H,1,10-13H2,2-6H3
InChIKeyQXBPPJFKRQKLLM-UHFFFAOYSA-N
XLogP4.38
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[2-[2-(4-fluoro-3-nitrophenoxy)ethoxy]ethoxy]-dimethylsilane
CID 178155414
tert-butyl-dimethyl-[2-(4-methyl-3-nitrophenoxy)ethoxy]silane
CID 69453503
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate
CID 11683438
4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate
CID 67604010
3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54323893
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
[4-[2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-(4-chlorophenyl)methanone
CID 164811325
tert-butyl-dimethyl-[(2-nitro-5-propoxyphenyl)methoxy]silane
CID 171727294
tert-butyl-dimethyl-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]silane
CID 141377156
4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-methoxybenzoic acid
CID 162506085
tert-butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[(E)-2-nitroethenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]silane
CID 169175784

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one?
The IUPAC name of 1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one (CID 54251521) is 1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one is C=CC(=O)c1cc(OCCOCCO[Si](C)(C)C(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one?
The InChIKey is QXBPPJFKRQKLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6Si/c1-7-18(21)16-14-15(8-9-17(16)20(22)23)25-12-10-24-11-13-26-27(5,6)19(2,3)4/h7-9,14H,1,10-13H2,2-6H3.
What are the key properties of 1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one?
1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one has a molecular weight of 395.53 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 54251521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).