[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H15FN2O7 — CID 55357138

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC1Oc2ccccc2OC1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN2O7/c1-10-17(28-15-5-3-2-4-14(15)27-10)18(23)26-9-16(22)20-11-6-7-12(19)13(8-11)21(24)25/h2-8,10,17H,9H2,1H3,(H,20,22)
InChIKeySKTHVQLQGNEGQY-UHFFFAOYSA-N
MW390.32 g/mol
LogP2.44
Rot. Bonds5

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 55357138) has the molecular formula C18H15FN2O7 and a molecular weight of 390.32 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID55357138
Molecular FormulaC18H15FN2O7
Molecular Weight390.32 g/mol
Exact Mass390.09
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC1Oc2ccccc2OC1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15FN2O7/c1-10-17(28-15-5-3-2-4-14(15)27-10)18(23)26-9-16(22)20-11-6-7-12(19)13(8-11)21(24)25/h2-8,10,17H,9H2,1H3,(H,20,22)
InChIKeySKTHVQLQGNEGQY-UHFFFAOYSA-N
XLogP2.44
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46671006
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670865
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670838
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186
N-(4-fluoro-3-nitrophenyl)-2-(2-fluorophenoxy)acetamide
CID 7478517
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670919
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598983
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2715742
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2380188

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 55357138) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC1Oc2ccccc2OC1C(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is SKTHVQLQGNEGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O7/c1-10-17(28-15-5-3-2-4-14(15)27-10)18(23)26-9-16(22)20-11-6-7-12(19)13(8-11)21(24)25/h2-8,10,17H,9H2,1H3,(H,20,22).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 390.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 55357138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).