[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C25H23NO4 — CID 7860940

IUPAC[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H23NO4/c1-18(30-24(27)17-14-19-12-15-21(29-2)16-13-19)25(28)26-23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,26,28)/b17-14+/t18-/m0/s1
InChIKeyJYCKVZPIVYEXCJ-UMADGWCESA-N
MW401.46 g/mol
LogP4.95
Rot. Bonds7

About [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7860940) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7860940
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H23NO4/c1-18(30-24(27)17-14-19-12-15-21(29-2)16-13-19)25(28)26-23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,26,28)/b17-14+/t18-/m0/s1
InChIKeyJYCKVZPIVYEXCJ-UMADGWCESA-N
XLogP4.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852989
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953179
[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42979297
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882775
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698882
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861313
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 8864248
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549887
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486167

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 7860940) is [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is JYCKVZPIVYEXCJ-UMADGWCESA-N. The full InChI is InChI=1S/C25H23NO4/c1-18(30-24(27)17-14-19-12-15-21(29-2)16-13-19)25(28)26-23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-18H,1-2H3,(H,26,28)/b17-14+/t18-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 401.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7860940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).