[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate

C17H14FNO6 — CID 7233789

IUPAC[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H14FNO6/c1-10-4-3-5-12(16(10)19(22)23)17(21)25-9-14(20)13-8-11(18)6-7-15(13)24-2/h3-8H,9H2,1-2H3
InChIKeyRJZNNKDOEDLGIK-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.09
Rot. Bonds6

About [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7233789) has the molecular formula C17H14FNO6 and a molecular weight of 347.30 g/mol. Its IUPAC name is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7233789
Molecular FormulaC17H14FNO6
Molecular Weight347.30 g/mol
Exact Mass347.08
IUPAC Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H14FNO6/c1-10-4-3-5-12(16(10)19(22)23)17(21)25-9-14(20)13-8-11(18)6-7-15(13)24-2/h3-8H,9H2,1-2H3
InChIKeyRJZNNKDOEDLGIK-UHFFFAOYSA-N
XLogP3.09
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.09
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

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840385
[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 8675962
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235698
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8646530
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597308
2-(2,3-dimethylphenoxy)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43413586
(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
CID 8778392
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612045
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
CID 16962462
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7233789) is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate is COc1ccc(F)cc1C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is RJZNNKDOEDLGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO6/c1-10-4-3-5-12(16(10)19(22)23)17(21)25-9-14(20)13-8-11(18)6-7-15(13)24-2/h3-8H,9H2,1-2H3.
What are the key properties of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 347.30 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7233789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).