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

C18H31NO9Si — CID 58722747

IUPAC4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane
SMILESCCOc1cc([N+](=O)[O-])c(COCCCC[Si](OC)(OC)OC)c(OC)c1OC
InChIInChI=1S/C18H31NO9Si/c1-7-28-16-12-15(19(20)21)14(17(22-2)18(16)23-3)13-27-10-8-9-11-29(24-4,25-5)26-6/h12H,7-11,13H2,1-6H3
InChIKeyZUHTZWQUMOJSNX-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.19
Rot. Bonds15

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

4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane (PubChem CID 58722747) has the molecular formula C18H31NO9Si and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane.

Molecular Properties

Compound Name4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane
PubChem CID58722747
Molecular FormulaC18H31NO9Si
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane
SMILESCCOc1cc([N+](=O)[O-])c(COCCCC[Si](OC)(OC)OC)c(OC)c1OC
InChIInChI=1S/C18H31NO9Si/c1-7-28-16-12-15(19(20)21)14(17(22-2)18(16)23-3)13-27-10-8-9-11-29(24-4,25-5)26-6/h12H,7-11,13H2,1-6H3
InChIKeyZUHTZWQUMOJSNX-UHFFFAOYSA-N
XLogP3.19
TPSA107.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

4-[(4-ethoxy-2,3,5-trimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane
CID 58722769
N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline
CID 58722749
N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline;rutherfordium
CID 89253894
4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane
CID 89253844
[2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)anilino]methanone;rutherfordium
CID 89253867
4-[(4-methanidyloxy-3-methoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane;rutherfordium
CID 89253843
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
CID 89253882
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
CID 174439392

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane?
The IUPAC name of 4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane (CID 58722747) is 4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane.
What is the SMILES notation for 4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane?
The canonical SMILES for 4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane is CCOc1cc([N+](=O)[O-])c(COCCCC[Si](OC)(OC)OC)c(OC)c1OC.
What is the InChIKey of 4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane?
The InChIKey is ZUHTZWQUMOJSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO9Si/c1-7-28-16-12-15(19(20)21)14(17(22-2)18(16)23-3)13-27-10-8-9-11-29(24-4,25-5)26-6/h12H,7-11,13H2,1-6H3.
What are the key properties of 4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane?
4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane has a molecular weight of 433.53 g/mol, XLogP of 3.19, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-2,3-dimethoxy-6-nitrophenyl)methoxy]butyl-trimethoxysilane is sourced from PubChem (CID 58722747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).