[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate

C22H22FNO4 — CID 8737700

IUPAC[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
SMILESCCc1ccc2c(CC(=O)O[C@H](C)C(=O)NCc3ccc(F)cc3)coc2c1
InChIInChI=1S/C22H22FNO4/c1-3-15-6-9-19-17(13-27-20(19)10-15)11-21(25)28-14(2)22(26)24-12-16-4-7-18(23)8-5-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyPJWQEUROJMLHOW-CQSZACIVSA-N
MW383.42 g/mol
LogP3.92
Rot. Bonds7

About [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate (PubChem CID 8737700) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
PubChem CID8737700
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
SMILESCCc1ccc2c(CC(=O)O[C@H](C)C(=O)NCc3ccc(F)cc3)coc2c1
InChIInChI=1S/C22H22FNO4/c1-3-15-6-9-19-17(13-27-20(19)10-15)11-21(25)28-14(2)22(26)24-12-16-4-7-18(23)8-5-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyPJWQEUROJMLHOW-CQSZACIVSA-N
XLogP3.92
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8737699
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737752
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741017
[1-oxo-1-(propylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46622127
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)acetate
CID 46646661
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901991
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142
2-(6-ethyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 18107939
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415026
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741065
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740998
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-ethylphenoxy)acetate
CID 46678709

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate (CID 8737700) is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate is CCc1ccc2c(CC(=O)O[C@H](C)C(=O)NCc3ccc(F)cc3)coc2c1.
What is the InChIKey of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate?
The InChIKey is PJWQEUROJMLHOW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-3-15-6-9-19-17(13-27-20(19)10-15)11-21(25)28-14(2)22(26)24-12-16-4-7-18(23)8-5-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,24,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate?
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate has a molecular weight of 383.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8737700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).