[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

C19H16N2O3 — CID 7853061

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H16N2O3/c1-14(19(23)21-17-10-7-16(13-20)8-11-17)24-18(22)12-9-15-5-3-2-4-6-15/h2-12,14H,1H3,(H,21,23)/b12-9+/t14-/m0/s1
InChIKeyHMYCTGFLHFSBHA-TZIYXEQSSA-N
MW320.35 g/mol
LogP3.14
Rot. Bonds5

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 7853061) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID7853061
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H16N2O3/c1-14(19(23)21-17-10-7-16(13-20)8-11-17)24-18(22)12-9-15-5-3-2-4-6-15/h2-12,14H,1H3,(H,21,23)/b12-9+/t14-/m0/s1
InChIKeyHMYCTGFLHFSBHA-TZIYXEQSSA-N
XLogP3.14
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953228
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665263
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880873
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8602259
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724633
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021309
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(4-methylphenyl)prop-2-enoate
CID 3266177
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653838

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (CID 7853061) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is C[C@H](OC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is HMYCTGFLHFSBHA-TZIYXEQSSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-14(19(23)21-17-10-7-16(13-20)8-11-17)24-18(22)12-9-15-5-3-2-4-6-15/h2-12,14H,1H3,(H,21,23)/b12-9+/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 320.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7853061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).