2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane

C22H28BrNO5Si — CID 174070177

IUPAC2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane
SMILESCOc1cc(/C=C/c2cc(OCOCC[Si](C)(C)C)cc(C)c2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28BrNO5Si/c1-16-12-19(29-15-28-10-11-30(3,4)5)14-18(22(16)23)8-6-17-7-9-20(24(25)26)21(13-17)27-2/h6-9,12-14H,10-11,15H2,1-5H3/b8-6+
InChIKeyOUEQREJPCCVCOM-SOFGYWHQSA-N
MW494.46 g/mol
LogP6.54
Rot. Bonds10

About 2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane

2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane (PubChem CID 174070177) has the molecular formula C22H28BrNO5Si and a molecular weight of 494.46 g/mol. Its IUPAC name is 2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane
PubChem CID174070177
Molecular FormulaC22H28BrNO5Si
Molecular Weight494.46 g/mol
Exact Mass493.09
IUPAC Name2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane
SMILESCOc1cc(/C=C/c2cc(OCOCC[Si](C)(C)C)cc(C)c2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28BrNO5Si/c1-16-12-19(29-15-28-10-11-30(3,4)5)14-18(22(16)23)8-6-17-7-9-20(24(25)26)21(13-17)27-2/h6-9,12-14H,10-11,15H2,1-5H3/b8-6+
InChIKeyOUEQREJPCCVCOM-SOFGYWHQSA-N
XLogP6.54
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-Bromo-4-methoxy-2-methyl-5-nitrobenzene
CID 51350492
1-Bromo-4-methoxy-5-nitro-2-(trifluoromethyl)benzene;1-bromo-4-methoxy-2-(trifluoromethyl)benzene
CID 157315620
1-(4-Bromo-3-methylphenoxy)-4-fluoro-5-methyl-2-nitrobenzene
CID 103591306
3-(4-Bromo-3,5-dimethylphenoxy)-1,2-difluoro-4-nitrobenzene
CID 107724033
2-Bromo-5-(4-fluoro-5-methyl-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724195
2-Bromo-5-(4-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724287
2-Bromo-5-(5-fluoro-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724390
1-(Benzyloxy)-4-bromo-5-methyl-2-nitrobenzene
CID 69127887
(2-((4-Bromo-2-nitrophenoxy)methoxy)ethyl)trimethylsilane
CID 150037173
1-Bromo-4-methoxy-2-methylbenzene;1-bromo-4-methoxy-2-methyl-5-nitrobenzene
CID 159514595
2-[[4-bromo-3-ethoxy-5-[(E)-2-[4-nitro-3-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
CID 166173125
2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
CID 166173173

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane (CID 174070177) is 2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane is COc1cc(/C=C/c2cc(OCOCC[Si](C)(C)C)cc(C)c2Br)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is OUEQREJPCCVCOM-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H28BrNO5Si/c1-16-12-19(29-15-28-10-11-30(3,4)5)14-18(22(16)23)8-6-17-7-9-20(24(25)26)21(13-17)27-2/h6-9,12-14H,10-11,15H2,1-5H3/b8-6+.
What are the key properties of 2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane?
2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 494.46 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 174070177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).