[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate

C23H18N2O4 — CID 2413524

IUPAC[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
SMILESC[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H18N2O4/c1-16(28-23(27)18-9-7-17(15-24)8-10-18)22(26)25-19-11-13-21(14-12-19)29-20-5-3-2-4-6-20/h2-14,16H,1H3,(H,25,26)/t16-/m0/s1
InChIKeyMXWHPXBBSBVJTQ-INIZCTEOSA-N
MW386.41 g/mol
LogP4.53
Rot. Bonds6

About [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate

[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate (PubChem CID 2413524) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
PubChem CID2413524
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
SMILESC[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H18N2O4/c1-16(28-23(27)18-9-7-17(15-24)8-10-18)22(26)25-19-11-13-21(14-12-19)29-20-5-3-2-4-6-20/h2-14,16H,1H3,(H,25,26)/t16-/m0/s1
InChIKeyMXWHPXBBSBVJTQ-INIZCTEOSA-N
XLogP4.53
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700822
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18209931
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791759
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate
CID 167807163
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7588123

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate (CID 2413524) is [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate is C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate?
The InChIKey is MXWHPXBBSBVJTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-16(28-23(27)18-9-7-17(15-24)8-10-18)22(26)25-19-11-13-21(14-12-19)29-20-5-3-2-4-6-20/h2-14,16H,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate?
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate has a molecular weight of 386.41 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 2413524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).