N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide

C21H20N2O3 — CID 15736040

IUPACN-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C21H20N2O3/c1-15(24)23-20(13-16-6-4-3-5-7-16)21(25)18(14-22)12-17-8-10-19(26-2)11-9-17/h3-12,20H,13H2,1-2H3,(H,23,24)/b18-12+/t20-/m0/s1
InChIKeyOTSAIXQYAXCDIO-YWFITGJYSA-N
MW348.40 g/mol
LogP2.92
Rot. Bonds7

About N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide

N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide (PubChem CID 15736040) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide
PubChem CID15736040
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1
InChIInChI=1S/C21H20N2O3/c1-15(24)23-20(13-16-6-4-3-5-7-16)21(25)18(14-22)12-17-8-10-19(26-2)11-9-17/h3-12,20H,13H2,1-2H3,(H,23,24)/b18-12+/t20-/m0/s1
InChIKeyOTSAIXQYAXCDIO-YWFITGJYSA-N
XLogP2.92
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide
CID 15736045
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 7371261
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
(2S)-2-acetamido-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 144836010
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate
CID 15953588
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide (CID 15736040) is N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide is COc1ccc(/C=C(\C#N)C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1.
What is the InChIKey of N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide?
The InChIKey is OTSAIXQYAXCDIO-YWFITGJYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-15(24)23-20(13-16-6-4-3-5-7-16)21(25)18(14-22)12-17-8-10-19(26-2)11-9-17/h3-12,20H,13H2,1-2H3,(H,23,24)/b18-12+/t20-/m0/s1.
What are the key properties of N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide?
N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide has a molecular weight of 348.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-cyano-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide is sourced from PubChem (CID 15736040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).