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

C21H20N2O4 — CID 15736045

IUPACN-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide
SMILESCOc1cc(/C=C(\C#N)C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1O
InChIInChI=1S/C21H20N2O4/c1-14(24)23-18(11-15-6-4-3-5-7-15)21(26)17(13-22)10-16-8-9-19(25)20(12-16)27-2/h3-10,12,18,25H,11H2,1-2H3,(H,23,24)/b17-10+/t18-/m0/s1
InChIKeyKVDBURMBOJXQLK-LTXFRBGYSA-N
MW364.40 g/mol
LogP2.62
Rot. Bonds7

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

N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide (PubChem CID 15736045) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide
PubChem CID15736045
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC NameN-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide
SMILESCOc1cc(/C=C(\C#N)C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1O
InChIInChI=1S/C21H20N2O4/c1-14(24)23-18(11-15-6-4-3-5-7-15)21(26)17(13-22)10-16-8-9-19(25)20(12-16)27-2/h3-10,12,18,25H,11H2,1-2H3,(H,23,24)/b17-10+/t18-/m0/s1
InChIKeyKVDBURMBOJXQLK-LTXFRBGYSA-N
XLogP2.62
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide
CID 15736040
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 696275
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
N-(2-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 3361468
benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile
CID 91294929
2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 839869

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide (CID 15736045) is N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide is COc1cc(/C=C(\C#N)C(=O)[C@H](Cc2ccccc2)NC(C)=O)ccc1O.
What is the InChIKey of N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide?
The InChIKey is KVDBURMBOJXQLK-LTXFRBGYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-14(24)23-18(11-15-6-4-3-5-7-15)21(26)17(13-22)10-16-8-9-19(25)20(12-16)27-2/h3-10,12,18,25H,11H2,1-2H3,(H,23,24)/b17-10+/t18-/m0/s1.
What are the key properties of N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide?
N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide has a molecular weight of 364.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide is sourced from PubChem (CID 15736045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).