[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C19H17FN2O7 — CID 7887108

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O7/c1-2-21(13-5-3-12(20)4-6-13)18(23)11-29-19(24)14-9-16-17(28-8-7-27-16)10-15(14)22(25)26/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyCQKLMMZQDJHNAN-UHFFFAOYSA-N
MW404.35 g/mol
LogP2.71
Rot. Bonds6

About [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 7887108) has the molecular formula C19H17FN2O7 and a molecular weight of 404.35 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID7887108
Molecular FormulaC19H17FN2O7
Molecular Weight404.35 g/mol
Exact Mass404.10
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O7/c1-2-21(13-5-3-12(20)4-6-13)18(23)11-29-19(24)14-9-16-17(28-8-7-27-16)10-15(14)22(25)26/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyCQKLMMZQDJHNAN-UHFFFAOYSA-N
XLogP2.71
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
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'}

Analyze [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7874588
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523498
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[2-(2,6-diethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523224
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523337
[2-(2-ethylanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523500
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 39818171
(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8506195
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 8506177

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 7887108) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is CCN(C(=O)COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is CQKLMMZQDJHNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O7/c1-2-21(13-5-3-12(20)4-6-13)18(23)11-29-19(24)14-9-16-17(28-8-7-27-16)10-15(14)22(25)26/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 404.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 7887108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).