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

C23H20ClNO4 — CID 8738169

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(COc2ccccc2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H20ClNO4/c1-16(22(26)25-21-10-6-5-9-20(21)24)29-23(27)18-13-11-17(12-14-18)15-28-19-7-3-2-4-8-19/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyXLGSTBQTUQQVKD-INIZCTEOSA-N
MW409.87 g/mol
LogP5.10
Rot. Bonds7

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

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate (PubChem CID 8738169) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
PubChem CID8738169
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(COc2ccccc2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H20ClNO4/c1-16(22(26)25-21-10-6-5-9-20(21)24)29-23(27)18-13-11-17(12-14-18)15-28-19-7-3-2-4-8-19/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyXLGSTBQTUQQVKD-INIZCTEOSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738170
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate
CID 8738183
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343027
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 46810938
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-methoxybenzoate
CID 7872698
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729394
[1-(2-chloroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 18149708
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 5227047
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
N-(2-chlorophenyl)-4-phenylmethoxybenzamide
CID 1121131

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate (CID 8738169) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate is C[C@H](OC(=O)c1ccc(COc2ccccc2)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate?
The InChIKey is XLGSTBQTUQQVKD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-16(22(26)25-21-10-6-5-9-20(21)24)29-23(27)18-13-11-17(12-14-18)15-28-19-7-3-2-4-8-19/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate has a molecular weight of 409.87 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(phenoxymethyl)benzoate is sourced from PubChem (CID 8738169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).