(2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide

C21H21NO4 — CID 59038800

IUPAC(2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide
SMILESCC(=O)/C(=C/C=C/c1ccc(C)cc1)C(=O)Nc1ccc(COO)cc1
InChIInChI=1S/C21H21NO4/c1-15-6-8-17(9-7-15)4-3-5-20(16(2)23)21(24)22-19-12-10-18(11-13-19)14-26-25/h3-13,25H,14H2,1-2H3,(H,22,24)/b4-3+,20-5-
InChIKeyYUFLFKISPBAADB-DGWRTRROSA-N
MW351.40 g/mol
LogP4.15
Rot. Bonds7

About (2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide

(2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide (PubChem CID 59038800) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide
PubChem CID59038800
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide
SMILESCC(=O)/C(=C/C=C/c1ccc(C)cc1)C(=O)Nc1ccc(COO)cc1
InChIInChI=1S/C21H21NO4/c1-15-6-8-17(9-7-15)4-3-5-20(16(2)23)21(24)22-19-12-10-18(11-13-19)14-26-25/h3-13,25H,14H2,1-2H3,(H,22,24)/b4-3+,20-5-
InChIKeyYUFLFKISPBAADB-DGWRTRROSA-N
XLogP4.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one
CID 158873409
(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one
CID 59038820
N-(4-methylphenyl)-N'-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3695690
(2E,4E)-5-(4-hydroxyphenyl)-N-(4-methylphenyl)penta-2,4-dienamide
CID 10492944
1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene
CID 20677048
2-(ethoxymethylidene)-N,N'-bis(4-methylphenyl)propanediamide
CID 7120921
methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate
CID 170568291
(E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid
CID 6389910
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977
N-(4-butylphenyl)-N'-[(Z)-(4-methylphenyl)methylideneamino]oxamide
CID 6068276
N-(4-methylphenyl)acetamide
CID 7684
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide (CID 59038800) is (2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide is CC(=O)/C(=C/C=C/c1ccc(C)cc1)C(=O)Nc1ccc(COO)cc1.
What is the InChIKey of (2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide?
The InChIKey is YUFLFKISPBAADB-DGWRTRROSA-N. The full InChI is InChI=1S/C21H21NO4/c1-15-6-8-17(9-7-15)4-3-5-20(16(2)23)21(24)22-19-12-10-18(11-13-19)14-26-25/h3-13,25H,14H2,1-2H3,(H,22,24)/b4-3+,20-5-.
What are the key properties of (2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide?
(2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide has a molecular weight of 351.40 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide is sourced from PubChem (CID 59038800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).