4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane

C16H27NO8Si — CID 89253844

IUPAC4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane
SMILESCOc1ccc(COCCCC[Si](OC)(OC)OC)c([N+](=O)[O-])c1OC
InChIInChI=1S/C16H27NO8Si/c1-20-14-9-8-13(15(17(18)19)16(14)21-2)12-25-10-6-7-11-26(22-3,23-4)24-5/h8-9H,6-7,10-12H2,1-5H3
InChIKeyZUSHOCFLTLJORR-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.79
Rot. Bonds13

About 4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane

4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane (PubChem CID 89253844) has the molecular formula C16H27NO8Si and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane.

Molecular Properties

Compound Name4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane
PubChem CID89253844
Molecular FormulaC16H27NO8Si
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane
SMILESCOc1ccc(COCCCC[Si](OC)(OC)OC)c([N+](=O)[O-])c1OC
InChIInChI=1S/C16H27NO8Si/c1-20-14-9-8-13(15(17(18)19)16(14)21-2)12-25-10-6-7-11-26(22-3,23-4)24-5/h8-9H,6-7,10-12H2,1-5H3
InChIKeyZUSHOCFLTLJORR-UHFFFAOYSA-N
XLogP2.79
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane?
The IUPAC name of 4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane (CID 89253844) is 4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane.
What is the SMILES notation for 4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane?
The canonical SMILES for 4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane is COc1ccc(COCCCC[Si](OC)(OC)OC)c([N+](=O)[O-])c1OC.
What is the InChIKey of 4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane?
The InChIKey is ZUSHOCFLTLJORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO8Si/c1-20-14-9-8-13(15(17(18)19)16(14)21-2)12-25-10-6-7-11-26(22-3,23-4)24-5/h8-9H,6-7,10-12H2,1-5H3.
What are the key properties of 4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane?
4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane has a molecular weight of 389.48 g/mol, XLogP of 2.79, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane is sourced from PubChem (CID 89253844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).