4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane

C19H33NO10Si — CID 58722769

IUPAC4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane
SMILESCCOc1c(OC)c(OC)c(COCCCC[Si](OC)(OC)OC)c([N+](=O)[O-])c1OC
InChIInChI=1S/C19H33NO10Si/c1-8-30-19-17(24-3)15(20(21)22)14(16(23-2)18(19)25-4)13-29-11-9-10-12-31(26-5,27-6)28-7/h8-13H2,1-7H3
InChIKeyGTVPGRQTJIBTLY-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.19
Rot. Bonds16

About 4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane

4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane (PubChem CID 58722769) has the molecular formula C19H33NO10Si and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane.

Molecular Properties

Compound Name4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane
PubChem CID58722769
Molecular FormulaC19H33NO10Si
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Name4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane
SMILESCCOc1c(OC)c(OC)c(COCCCC[Si](OC)(OC)OC)c([N+](=O)[O-])c1OC
InChIInChI=1S/C19H33NO10Si/c1-8-30-19-17(24-3)15(20(21)22)14(16(23-2)18(19)25-4)13-29-11-9-10-12-31(26-5,27-6)28-7/h8-13H2,1-7H3
InChIKeyGTVPGRQTJIBTLY-UHFFFAOYSA-N
XLogP3.19
TPSA116.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane?
The IUPAC name of 4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane (CID 58722769) is 4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane.
What is the SMILES notation for 4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane?
The canonical SMILES for 4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane is CCOc1c(OC)c(OC)c(COCCCC[Si](OC)(OC)OC)c([N+](=O)[O-])c1OC.
What is the InChIKey of 4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane?
The InChIKey is GTVPGRQTJIBTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO10Si/c1-8-30-19-17(24-3)15(20(21)22)14(16(23-2)18(19)25-4)13-29-11-9-10-12-31(26-5,27-6)28-7/h8-13H2,1-7H3.
What are the key properties of 4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane?
4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane has a molecular weight of 463.56 g/mol, XLogP of 3.19, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane is sourced from PubChem (CID 58722769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).