[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

C25H23NO3 — CID 7882775

IUPAC[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C25H23NO3/c1-18-9-8-10-20(17-18)15-16-24(27)29-19(2)25(28)26-23-14-7-6-13-22(23)21-11-4-3-5-12-21/h3-17,19H,1-2H3,(H,26,28)/b16-15+/t19-/m0/s1
InChIKeyXYLJHUVSWCPVAV-VVLLFNJHSA-N
MW385.46 g/mol
LogP5.25
Rot. Bonds6

About [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 7882775) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID7882775
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C25H23NO3/c1-18-9-8-10-20(17-18)15-16-24(27)29-19(2)25(28)26-23-14-7-6-13-22(23)21-11-4-3-5-12-21/h3-17,19H,1-2H3,(H,26,28)/b16-15+/t19-/m0/s1
InChIKeyXYLJHUVSWCPVAV-VVLLFNJHSA-N
XLogP5.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852989
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860940
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953179
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698882
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955861
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955864
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955945
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559
[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42979297
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5155564
[1-oxo-1-(2-phenylanilino)propan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 18273405

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 7882775) is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is XYLJHUVSWCPVAV-VVLLFNJHSA-N. The full InChI is InChI=1S/C25H23NO3/c1-18-9-8-10-20(17-18)15-16-24(27)29-19(2)25(28)26-23-14-7-6-13-22(23)21-11-4-3-5-12-21/h3-17,19H,1-2H3,(H,26,28)/b16-15+/t19-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 385.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7882775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).