[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate

C21H17ClFNO5 — CID 16519015

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(COc2ccccc2)o1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H17ClFNO5/c1-13(20(25)24-18-9-7-14(23)11-17(18)22)28-21(26)19-10-8-16(29-19)12-27-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,24,25)
InChIKeyHJMBAXIYLPQRMU-UHFFFAOYSA-N
MW417.82 g/mol
LogP4.84
Rot. Bonds7

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate (PubChem CID 16519015) has the molecular formula C21H17ClFNO5 and a molecular weight of 417.82 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
PubChem CID16519015
Molecular FormulaC21H17ClFNO5
Molecular Weight417.82 g/mol
Exact Mass417.08
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(COc2ccccc2)o1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H17ClFNO5/c1-13(20(25)24-18-9-7-14(23)11-17(18)22)28-21(26)19-10-8-16(29-19)12-27-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,24,25)
InChIKeyHJMBAXIYLPQRMU-UHFFFAOYSA-N
XLogP4.84
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16519018
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7893043
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8857948
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738183
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7893045
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 71905277
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 92519718
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738169
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738170

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate (CID 16519015) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate is CC(OC(=O)c1ccc(COc2ccccc2)o1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
The InChIKey is HJMBAXIYLPQRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO5/c1-13(20(25)24-18-9-7-14(23)11-17(18)22)28-21(26)19-10-8-16(29-19)12-27-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,24,25).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate has a molecular weight of 417.82 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 16519015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).