[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate

C23H18N2O4 — CID 7700822

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
SMILESC[C@H](OC(=O)c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C23H18N2O4/c1-16(22(26)25-19-12-10-17(15-24)11-13-19)28-23(27)18-6-5-9-21(14-18)29-20-7-3-2-4-8-20/h2-14,16H,1H3,(H,25,26)/t16-/m0/s1
InChIKeyUFPJAYDVQIWNKB-INIZCTEOSA-N
MW386.41 g/mol
LogP4.53
Rot. Bonds6

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate (PubChem CID 7700822) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
PubChem CID7700822
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
SMILESC[C@H](OC(=O)c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C23H18N2O4/c1-16(22(26)25-19-12-10-17(15-24)11-13-19)28-23(27)18-6-5-9-21(14-18)29-20-7-3-2-4-8-20/h2-14,16H,1H3,(H,25,26)/t16-/m0/s1
InChIKeyUFPJAYDVQIWNKB-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-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700545
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoyl)benzoate
CID 167807163
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(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
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
ethyl 3-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8538255
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717178
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate (CID 7700822) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate is C[C@H](OC(=O)c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate?
The InChIKey is UFPJAYDVQIWNKB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-16(22(26)25-19-12-10-17(15-24)11-13-19)28-23(27)18-6-5-9-21(14-18)29-20-7-3-2-4-8-20/h2-14,16H,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate 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-(4-cyanoanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate is sourced from PubChem (CID 7700822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).