1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone

C16H14FNO6 — CID 8608308

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
SMILESCOc1ccc(C(=O)COc2cc([N+](=O)[O-])ccc2OC)cc1F
InChIInChI=1S/C16H14FNO6/c1-22-14-5-3-10(7-12(14)17)13(19)9-24-16-8-11(18(20)21)4-6-15(16)23-2/h3-8H,9H2,1-2H3
InChIKeyQBLLBFGURWVHDT-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.01
Rot. Bonds7

About 1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone

1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone (PubChem CID 8608308) has the molecular formula C16H14FNO6 and a molecular weight of 335.29 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
PubChem CID8608308
Molecular FormulaC16H14FNO6
Molecular Weight335.29 g/mol
Exact Mass335.08
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
SMILESCOc1ccc(C(=O)COc2cc([N+](=O)[O-])ccc2OC)cc1F
InChIInChI=1S/C16H14FNO6/c1-22-14-5-3-10(7-12(14)17)13(19)9-24-16-8-11(18(20)21)4-6-15(16)23-2/h3-8H,9H2,1-2H3
InChIKeyQBLLBFGURWVHDT-UHFFFAOYSA-N
XLogP3.01
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991333
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7519463
1-(3-fluoro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823681
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 60656990
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 8520452
1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 40602594
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7547883
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7542809
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone (CID 8608308) is 1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone is COc1ccc(C(=O)COc2cc([N+](=O)[O-])ccc2OC)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
The InChIKey is QBLLBFGURWVHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO6/c1-22-14-5-3-10(7-12(14)17)13(19)9-24-16-8-11(18(20)21)4-6-15(16)23-2/h3-8H,9H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone has a molecular weight of 335.29 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone is sourced from PubChem (CID 8608308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).