[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate

C23H20FNO4 — CID 9065094

IUPAC[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1
InChIInChI=1S/C23H20FNO4/c1-28-15-16-6-5-9-18(14-16)23(27)29-21(17-7-3-2-4-8-17)22(26)25-20-12-10-19(24)11-13-20/h2-14,21H,15H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyBVZCSBYCYOREHT-NRFANRHFSA-N
MW393.41 g/mol
LogP4.51
Rot. Bonds7

About [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate

[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate (PubChem CID 9065094) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
PubChem CID9065094
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1
InChIInChI=1S/C23H20FNO4/c1-28-15-16-6-5-9-18(14-16)23(27)29-21(17-7-3-2-4-8-17)22(26)25-20-12-10-19(24)11-13-20/h2-14,21H,15H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyBVZCSBYCYOREHT-NRFANRHFSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate with MolForge

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Related Compounds

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065111
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 18197155
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methylsulfamoyl)benzoate
CID 2646873
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065135
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9064849
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065029
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998646
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
CID 42971872
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9064856
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate?
The IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate (CID 9065094) is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate?
The InChIKey is BVZCSBYCYOREHT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20FNO4/c1-28-15-16-6-5-9-18(14-16)23(27)29-21(17-7-3-2-4-8-17)22(26)25-20-12-10-19(24)11-13-20/h2-14,21H,15H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate?
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate has a molecular weight of 393.41 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 9065094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).