2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane

C27H40BrNO7Si2 — CID 166173173

IUPAC2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
SMILESCOc1cc(OCOCC[Si](C)(C)C)cc(/C=C/c2ccc(OCOCC[Si](C)(C)C)c([N+](=O)[O-])c2)c1Br
InChIInChI=1S/C27H40BrNO7Si2/c1-32-26-18-23(35-19-33-12-14-37(2,3)4)17-22(27(26)28)10-8-21-9-11-25(24(16-21)29(30)31)36-20-34-13-15-38(5,6)7/h8-11,16-18H,12-15,19-20H2,1-7H3/b10-8+
InChIKeyQGUWZZKNVPHFEP-CSKARUKUSA-N
MW626.69 g/mol
LogP7.92
Rot. Bonds16

About 2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane

2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane (PubChem CID 166173173) has the molecular formula C27H40BrNO7Si2 and a molecular weight of 626.69 g/mol. Its IUPAC name is 2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
PubChem CID166173173
Molecular FormulaC27H40BrNO7Si2
Molecular Weight626.69 g/mol
Exact Mass625.15
IUPAC Name2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
SMILESCOc1cc(OCOCC[Si](C)(C)C)cc(/C=C/c2ccc(OCOCC[Si](C)(C)C)c([N+](=O)[O-])c2)c1Br
InChIInChI=1S/C27H40BrNO7Si2/c1-32-26-18-23(35-19-33-12-14-37(2,3)4)17-22(27(26)28)10-8-21-9-11-25(24(16-21)29(30)31)36-20-34-13-15-38(5,6)7/h8-11,16-18H,12-15,19-20H2,1-7H3/b10-8+
InChIKeyQGUWZZKNVPHFEP-CSKARUKUSA-N
XLogP7.92
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane
CID 166173162
2-[[4-bromo-3-[(E)-2-(3-methoxy-4-nitrophenyl)ethenyl]-5-methylphenoxy]methoxy]ethyl-trimethylsilane
CID 174070177
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
2-bromo-1,5-dimethoxy-3-[2-(4-methoxyphenyl)ethenyl]benzene
CID 68729529
2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 25050822
5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]-3-propyl-1,2,4-oxadiazole
CID 53374250
2-bromo-4-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 166176313
3-methoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenol
CID 25050820
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
3-methyl-4-(2-trimethylsilylethoxymethoxy)benzaldehyde
CID 86607089
4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
CID 170800367
2-[[2-bromo-5-nitro-4-[3-(trifluoromethoxy)phenoxy]phenoxy]methoxy]ethyl-trimethylsilane
CID 176899878

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane (CID 166173173) is 2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane is COc1cc(OCOCC[Si](C)(C)C)cc(/C=C/c2ccc(OCOCC[Si](C)(C)C)c([N+](=O)[O-])c2)c1Br.
What is the InChIKey of 2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is QGUWZZKNVPHFEP-CSKARUKUSA-N. The full InChI is InChI=1S/C27H40BrNO7Si2/c1-32-26-18-23(35-19-33-12-14-37(2,3)4)17-22(27(26)28)10-8-21-9-11-25(24(16-21)29(30)31)36-20-34-13-15-38(5,6)7/h8-11,16-18H,12-15,19-20H2,1-7H3/b10-8+.
What are the key properties of 2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane?
2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 626.69 g/mol, XLogP of 7.92, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-3-methoxy-5-[(E)-2-[3-nitro-4-(2-trimethylsilylethoxymethoxy)phenyl]ethenyl]phenoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 166173173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).