2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate

C23H30N2O7Si — CID 164580225

IUPAC2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate
SMILESCOc1cc([N+](=O)[O-])c(C(=O)OCC[Si](C)(C)C)cc1OCCCNC(=O)c1ccccc1
InChIInChI=1S/C23H30N2O7Si/c1-30-20-16-19(25(28)29)18(23(27)32-13-14-33(2,3)4)15-21(20)31-12-8-11-24-22(26)17-9-6-5-7-10-17/h5-7,9-10,15-16H,8,11-14H2,1-4H3,(H,24,26)
InChIKeyLDPFZPUEPWKMMN-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.30
Rot. Bonds12

About 2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate

2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate (PubChem CID 164580225) has the molecular formula C23H30N2O7Si and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate
PubChem CID164580225
Molecular FormulaC23H30N2O7Si
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate
SMILESCOc1cc([N+](=O)[O-])c(C(=O)OCC[Si](C)(C)C)cc1OCCCNC(=O)c1ccccc1
InChIInChI=1S/C23H30N2O7Si/c1-30-20-16-19(25(28)29)18(23(27)32-13-14-33(2,3)4)15-21(20)31-12-8-11-24-22(26)17-9-6-5-7-10-17/h5-7,9-10,15-16H,8,11-14H2,1-4H3,(H,24,26)
InChIKeyLDPFZPUEPWKMMN-UHFFFAOYSA-N
XLogP4.30
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate 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

methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
CID 164580210
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate
CID 164580185
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46520903
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2438182
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate?
The IUPAC name of 2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate (CID 164580225) is 2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for 2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate?
The canonical SMILES for 2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate is COc1cc([N+](=O)[O-])c(C(=O)OCC[Si](C)(C)C)cc1OCCCNC(=O)c1ccccc1.
What is the InChIKey of 2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate?
The InChIKey is LDPFZPUEPWKMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7Si/c1-30-20-16-19(25(28)29)18(23(27)32-13-14-33(2,3)4)15-21(20)31-12-8-11-24-22(26)17-9-6-5-7-10-17/h5-7,9-10,15-16H,8,11-14H2,1-4H3,(H,24,26).
What are the key properties of 2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate?
2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate has a molecular weight of 474.59 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 164580225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).