dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate

C18H15FN2O8 — CID 2690933

IUPACdimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H15FN2O8/c1-27-17(23)10-3-5-12(18(24)28-2)13(7-10)20-16(22)9-29-15-8-11(19)4-6-14(15)21(25)26/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyLHLCHOSJQFNCOM-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.32
Rot. Bonds7

About dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2690933) has the molecular formula C18H15FN2O8 and a molecular weight of 406.32 g/mol. Its IUPAC name is dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID2690933
Molecular FormulaC18H15FN2O8
Molecular Weight406.32 g/mol
Exact Mass406.08
IUPAC Namedimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C18H15FN2O8/c1-27-17(23)10-3-5-12(18(24)28-2)13(7-10)20-16(22)9-29-15-8-11(19)4-6-14(15)21(25)26/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyLHLCHOSJQFNCOM-UHFFFAOYSA-N
XLogP2.32
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

dimethyl 2-[[2-(2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 1126054
N-(2,3-dimethylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690891
N-(4-chloro-2-fluorophenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 8873509
methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753653
N-(2-cyano-4-nitrophenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7846258
N-(2-chloro-4-methylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690934
methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753214
2-(5-fluoro-2-nitrophenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7846247
2-(5-fluoro-2-nitrophenoxy)-N-(2-phenoxyphenyl)acetamide
CID 2690910
N-(2,6-difluorophenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7438488
N-(4-tert-butylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7438477
N-(2,6-diethylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690932

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate (CID 2690933) is dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is LHLCHOSJQFNCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O8/c1-27-17(23)10-3-5-12(18(24)28-2)13(7-10)20-16(22)9-29-15-8-11(19)4-6-14(15)21(25)26/h3-8H,9H2,1-2H3,(H,20,22).
What are the key properties of dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 406.32 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(5-fluoro-2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2690933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).