2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate

C18H16FNO5 — CID 56505644

IUPAC2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OC(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H16FNO5/c1-11(16(21)20-13-7-5-6-12(19)10-13)25-18(23)15-9-4-3-8-14(15)17(22)24-2/h3-11H,1-2H3,(H,20,21)
InChIKeyJYSFHENGTYRDOD-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.80
Rot. Bonds5

About 2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 56505644) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID56505644
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OC(C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H16FNO5/c1-11(16(21)20-13-7-5-6-12(19)10-13)25-18(23)15-9-4-3-8-14(15)17(22)24-2/h3-11H,1-2H3,(H,20,21)
InChIKeyJYSFHENGTYRDOD-UHFFFAOYSA-N
XLogP2.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003015
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958727
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 55418471
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985601
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55422046
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942718
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942720
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825887

Frequently Asked Questions

What is the IUPAC name of 2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate (CID 56505644) is 2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OC(C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is JYSFHENGTYRDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5/c1-11(16(21)20-13-7-5-6-12(19)10-13)25-18(23)15-9-4-3-8-14(15)17(22)24-2/h3-11H,1-2H3,(H,20,21).
What are the key properties of 2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 345.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 56505644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).