1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone

C16H14FNO5 — CID 8564530

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCOc1ccc(C(=O)COc2ccc(C)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FNO5/c1-10-3-5-16(13(7-10)18(20)21)23-9-14(19)11-4-6-15(22-2)12(17)8-11/h3-8H,9H2,1-2H3
InChIKeyVUZWQEZJHQGLDB-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.31
Rot. Bonds6

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

1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone (PubChem CID 8564530) has the molecular formula C16H14FNO5 and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
PubChem CID8564530
Molecular FormulaC16H14FNO5
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
SMILESCOc1ccc(C(=O)COc2ccc(C)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FNO5/c1-10-3-5-16(13(7-10)18(20)21)23-9-14(19)11-4-6-15(22-2)12(17)8-11/h3-8H,9H2,1-2H3
InChIKeyVUZWQEZJHQGLDB-UHFFFAOYSA-N
XLogP3.31
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-5-nitrophenoxy)ethanone
CID 8608308
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8560279
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991481
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991333
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 115736498
1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 28595390
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 60656990
1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 60657012
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974038
1-(3-fluoro-4-methoxyphenyl)-2-(2-nitroanilino)ethanone
CID 110823679
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564515

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone (CID 8564530) is 1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone is COc1ccc(C(=O)COc2ccc(C)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone?
The InChIKey is VUZWQEZJHQGLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO5/c1-10-3-5-16(13(7-10)18(20)21)23-9-14(19)11-4-6-15(22-2)12(17)8-11/h3-8H,9H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone has a molecular weight of 319.29 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 8564530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).