[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C20H17FN2O7 — CID 2661314

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)oc2ccccc12
InChIInChI=1S/C20H17FN2O7/c1-2-28-10-14-13-5-3-4-6-17(13)30-19(14)20(25)29-11-18(24)22-12-7-8-15(21)16(9-12)23(26)27/h3-9H,2,10-11H2,1H3,(H,22,24)
InChIKeyRRUBESPYODZEFM-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.81
Rot. Bonds8

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 2661314) has the molecular formula C20H17FN2O7 and a molecular weight of 416.36 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID2661314
Molecular FormulaC20H17FN2O7
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)oc2ccccc12
InChIInChI=1S/C20H17FN2O7/c1-2-28-10-14-13-5-3-4-6-17(13)30-19(14)20(25)29-11-18(24)22-12-7-8-15(21)16(9-12)23(26)27/h3-9H,2,10-11H2,1H3,(H,22,24)
InChIKeyRRUBESPYODZEFM-UHFFFAOYSA-N
XLogP3.81
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.81
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

3-(ethoxymethyl)-N-(4-fluoro-3-nitrophenyl)-1-benzofuran-2-carboxamide
CID 9076856
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551661
[2-(tert-butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660979
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960844
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520047
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16520042
N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 9076846
[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660980
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550857
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960865
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715186

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 2661314) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)oc2ccccc12.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is RRUBESPYODZEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O7/c1-2-28-10-14-13-5-3-4-6-17(13)30-19(14)20(25)29-11-18(24)22-12-7-8-15(21)16(9-12)23(26)27/h3-9H,2,10-11H2,1H3,(H,22,24).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 416.36 g/mol, XLogP of 3.81, 8 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] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2661314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).