[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C18H16FNO8 — CID 7235698

IUPAC[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(F)ccc2OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H16FNO8/c1-25-15-5-4-10(19)6-12(15)14(21)9-28-18(22)11-7-16(26-2)17(27-3)8-13(11)20(23)24/h4-8H,9H2,1-3H3
InChIKeyIMTGSFLZIRABRH-UHFFFAOYSA-N
MW393.32 g/mol
LogP2.80
Rot. Bonds8

About [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 7235698) has the molecular formula C18H16FNO8 and a molecular weight of 393.32 g/mol. Its IUPAC name is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID7235698
Molecular FormulaC18H16FNO8
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(F)ccc2OC)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H16FNO8/c1-25-15-5-4-10(19)6-12(15)14(21)9-28-18(22)11-7-16(26-2)17(27-3)8-13(11)20(23)24/h4-8H,9H2,1-3H3
InChIKeyIMTGSFLZIRABRH-UHFFFAOYSA-N
XLogP2.80
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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] 3-methyl-2-nitrobenzoate
CID 7233789
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
CID 16962462
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[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-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18145228
(5-fluoro-2-methoxyphenyl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194104
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235695
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840385
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2650141
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2531683

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 7235698) is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)c2cc(F)ccc2OC)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is IMTGSFLZIRABRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO8/c1-25-15-5-4-10(19)6-12(15)14(21)9-28-18(22)11-7-16(26-2)17(27-3)8-13(11)20(23)24/h4-8H,9H2,1-3H3.
What are the key properties of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 393.32 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 7235698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).