2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone

C14H19NO6 — CID 103403751

IUPAC2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone
SMILESCOCCOCCCOCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO6/c1-19-9-10-20-7-2-8-21-11-14(16)12-3-5-13(6-4-12)15(17)18/h3-6H,2,7-11H2,1H3
InChIKeyGEHZFQBOFNFJIW-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.85
Rot. Bonds11

About 2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone

2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone (PubChem CID 103403751) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone
PubChem CID103403751
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone
SMILESCOCCOCCCOCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO6/c1-19-9-10-20-7-2-8-21-11-14(16)12-3-5-13(6-4-12)15(17)18/h3-6H,2,7-11H2,1H3
InChIKeyGEHZFQBOFNFJIW-UHFFFAOYSA-N
XLogP1.85
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-methoxy-2-(2-methoxyethoxy)ethane;nitrobenzene
CID 174264665
2-butoxyethyl 4-nitrobenzoate
CID 3018330
2-(3-butoxypropylamino)-1-(4-nitrophenyl)ethanone
CID 82101568
1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
CID 103415777
N-(2-methoxyacetyl)-4-nitrobenzamide
CID 134085737
1-(3-bromo-4-methoxyphenyl)-2-[2-(3-methoxypropoxy)ethoxy]ethanone
CID 103178988
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
CID 43798938
N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
CID 114171314
2-[(2-fluorophenyl)methoxy]-1-(4-nitrophenyl)ethanone
CID 63937568
N-(3-methoxypropyl)-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 125145382
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone (CID 103403751) is 2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone is COCCOCCCOCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone?
The InChIKey is GEHZFQBOFNFJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-19-9-10-20-7-2-8-21-11-14(16)12-3-5-13(6-4-12)15(17)18/h3-6H,2,7-11H2,1H3.
What are the key properties of 2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone?
2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone has a molecular weight of 297.31 g/mol, XLogP of 1.85, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethoxy)propoxy]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 103403751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).