N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide

C20H17NO4 — CID 135401216

IUPACN-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide
SMILESCC(=O)/N=C(C(C)=O)/C(C(=O)c1ccccc1)=C(\O)c1ccccc1
InChIInChI=1S/C20H17NO4/c1-13(22)18(21-14(2)23)17(19(24)15-9-5-3-6-10-15)20(25)16-11-7-4-8-12-16/h3-12,24H,1-2H3/b19-17+,21-18+
InChIKeyJMJOPQDZPQFDMO-HGUPXHDUSA-N
MW335.36 g/mol
LogP3.42
Rot. Bonds5

About N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide

N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide (PubChem CID 135401216) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide.

Molecular Properties

Compound NameN-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide
PubChem CID135401216
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC NameN-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide
SMILESCC(=O)/N=C(C(C)=O)/C(C(=O)c1ccccc1)=C(\O)c1ccccc1
InChIInChI=1S/C20H17NO4/c1-13(22)18(21-14(2)23)17(19(24)15-9-5-3-6-10-15)20(25)16-11-7-4-8-12-16/h3-12,24H,1-2H3/b19-17+,21-18+
InChIKeyJMJOPQDZPQFDMO-HGUPXHDUSA-N
XLogP3.42
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione
CID 7308092
ethane;1-phenylpropane-1,2-dione
CID 91588764
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione bromide
CID 86754555
N-(1-oxo-1-phenylpropan-2-ylidene)benzamide
CID 23255289
2-methylidene-1-phenylbutane-1,3-dione
CID 11344281
methyl N-acetylbenzenecarboximidate
CID 13028603
3-hydroxy-2-nitroso-1,3-diphenylprop-2-en-1-one
CID 135485256

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide?
The IUPAC name of N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide (CID 135401216) is N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide.
What is the SMILES notation for N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide?
The canonical SMILES for N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide is CC(=O)/N=C(C(C)=O)/C(C(=O)c1ccccc1)=C(\O)c1ccccc1.
What is the InChIKey of N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide?
The InChIKey is JMJOPQDZPQFDMO-HGUPXHDUSA-N. The full InChI is InChI=1S/C20H17NO4/c1-13(22)18(21-14(2)23)17(19(24)15-9-5-3-6-10-15)20(25)16-11-7-4-8-12-16/h3-12,24H,1-2H3/b19-17+,21-18+.
What are the key properties of N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide?
N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide has a molecular weight of 335.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-benzoyl-1-hydroxy-4-oxo-1-phenylpent-1-en-3-ylidene]acetamide is sourced from PubChem (CID 135401216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).