3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate

C17H13F2NO5 — CID 46860645

IUPAC3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C17H13F2NO5/c1-24-16(22)10-3-2-4-11(7-10)17(23)25-9-15(21)20-14-8-12(18)5-6-13(14)19/h2-8H,9H2,1H3,(H,20,21)
InChIKeyPPFMTRNKMPVBJZ-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.55
Rot. Bonds5

About 3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate

3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 46860645) has the molecular formula C17H13F2NO5 and a molecular weight of 349.29 g/mol. Its IUPAC name is 3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID46860645
Molecular FormulaC17H13F2NO5
Molecular Weight349.29 g/mol
Exact Mass349.08
IUPAC Name3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C17H13F2NO5/c1-24-16(22)10-3-2-4-11(7-10)17(23)25-9-15(21)20-14-8-12(18)5-6-13(14)19/h2-8H,9H2,1H3,(H,20,21)
InChIKeyPPFMTRNKMPVBJZ-UHFFFAOYSA-N
XLogP2.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860704
3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537940
3-O-[2-(2-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860631
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860621
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 29155226
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
methyl 2-[2-(2,5-difluoroanilino)-2-oxoethoxy]benzoate
CID 7763972
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712087
methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate (CID 46860645) is 3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c1.
What is the InChIKey of 3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is PPFMTRNKMPVBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO5/c1-24-16(22)10-3-2-4-11(7-10)17(23)25-9-15(21)20-14-8-12(18)5-6-13(14)19/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate?
3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 349.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 46860645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).