[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate

C23H19F2NO4 — CID 8738183

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(COc2ccccc2)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C23H19F2NO4/c1-15(22(27)26-21-12-11-18(24)13-20(21)25)30-23(28)17-9-7-16(8-10-17)14-29-19-5-3-2-4-6-19/h2-13,15H,14H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyIKXIQHWOBLPPES-HNNXBMFYSA-N
MW411.40 g/mol
LogP4.73
Rot. Bonds7

About [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate (PubChem CID 8738183) has the molecular formula C23H19F2NO4 and a molecular weight of 411.40 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
PubChem CID8738183
Molecular FormulaC23H19F2NO4
Molecular Weight411.40 g/mol
Exact Mass411.13
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(COc2ccccc2)cc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C23H19F2NO4/c1-15(22(27)26-21-12-11-18(24)13-20(21)25)30-23(28)17-9-7-16(8-10-17)14-29-19-5-3-2-4-6-19/h2-13,15H,14H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyIKXIQHWOBLPPES-HNNXBMFYSA-N
XLogP4.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 55421623
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994657
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996873
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998637
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 46617876
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16519015
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate (CID 8738183) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate is C[C@H](OC(=O)c1ccc(COc2ccccc2)cc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate?
The InChIKey is IKXIQHWOBLPPES-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19F2NO4/c1-15(22(27)26-21-12-11-18(24)13-20(21)25)30-23(28)17-9-7-16(8-10-17)14-29-19-5-3-2-4-6-19/h2-13,15H,14H2,1H3,(H,26,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate has a molecular weight of 411.40 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate is sourced from PubChem (CID 8738183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).