[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate

C22H29NO6Si — CID 11683438

IUPAC[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate
SMILESCC(C)(C)[Si](C)(C)OCCOc1ccc([N+](=O)[O-])c(COC(=O)c2ccccc2)c1
InChIInChI=1S/C22H29NO6Si/c1-22(2,3)30(4,5)29-14-13-27-19-11-12-20(23(25)26)18(15-19)16-28-21(24)17-9-7-6-8-10-17/h6-12,15H,13-14,16H2,1-5H3
InChIKeyIEQVJKJPVGWQLN-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.35
Rot. Bonds9

About [5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate

[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate (PubChem CID 11683438) has the molecular formula C22H29NO6Si and a molecular weight of 431.56 g/mol. Its IUPAC name is [5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate.

Molecular Properties

Compound Name[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate
PubChem CID11683438
Molecular FormulaC22H29NO6Si
Molecular Weight431.56 g/mol
Exact Mass431.18
IUPAC Name[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate
SMILESCC(C)(C)[Si](C)(C)OCCOc1ccc([N+](=O)[O-])c(COC(=O)c2ccccc2)c1
InChIInChI=1S/C22H29NO6Si/c1-22(2,3)30(4,5)29-14-13-27-19-11-12-20(23(25)26)18(15-19)16-28-21(24)17-9-7-6-8-10-17/h6-12,15H,13-14,16H2,1-5H3
InChIKeyIEQVJKJPVGWQLN-UHFFFAOYSA-N
XLogP5.35
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.35
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate 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

tert-butyl-dimethyl-[(2-nitro-5-propoxyphenyl)methoxy]silane
CID 171727294
tert-butyl-dimethyl-[2-(4-methyl-3-nitrophenoxy)ethoxy]silane
CID 69453503
1-[5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]-2-nitrophenyl]prop-2-en-1-one
CID 54251521
tert-butyl-[2-[2-(4-fluoro-3-nitrophenoxy)ethoxy]ethoxy]-dimethylsilane
CID 178155414
2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
CID 165176772
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290
(2-chloro-3-nitrophenyl)methyl benzoate
CID 70380096
(4-amino-2-fluoro-5-nitrophenyl)methyl benzoate
CID 174634047
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-methoxybenzoic acid
CID 162506085
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279

Frequently Asked Questions

What is the IUPAC name of [5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate?
The IUPAC name of [5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate (CID 11683438) is [5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate.
What is the SMILES notation for [5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate?
The canonical SMILES for [5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate is CC(C)(C)[Si](C)(C)OCCOc1ccc([N+](=O)[O-])c(COC(=O)c2ccccc2)c1.
What is the InChIKey of [5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate?
The InChIKey is IEQVJKJPVGWQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6Si/c1-22(2,3)30(4,5)29-14-13-27-19-11-12-20(23(25)26)18(15-19)16-28-21(24)17-9-7-6-8-10-17/h6-12,15H,13-14,16H2,1-5H3.
What are the key properties of [5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate?
[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate has a molecular weight of 431.56 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate is sourced from PubChem (CID 11683438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).