(5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione

C18H16N2O4 — CID 54729707

IUPAC(5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione
SMILESO=C1/C(=C(\O)c2ccccc2)NC(Cc2ccccc2)C(=O)N1O
InChIInChI=1S/C18H16N2O4/c21-16(13-9-5-2-6-10-13)15-18(23)20(24)17(22)14(19-15)11-12-7-3-1-4-8-12/h1-10,14,19,21,24H,11H2/b16-15+
InChIKeyPUTCMPIKZFJCJL-FOCLMDBBSA-N
MW324.34 g/mol
LogP1.87
Rot. Bonds3

About (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione

(5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione (PubChem CID 54729707) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione
PubChem CID54729707
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione
SMILESO=C1/C(=C(\O)c2ccccc2)NC(Cc2ccccc2)C(=O)N1O
InChIInChI=1S/C18H16N2O4/c21-16(13-9-5-2-6-10-13)15-18(23)20(24)17(22)14(19-15)11-12-7-3-1-4-8-12/h1-10,14,19,21,24H,11H2/b16-15+
InChIKeyPUTCMPIKZFJCJL-FOCLMDBBSA-N
XLogP1.87
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione?
The IUPAC name of (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione (CID 54729707) is (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione.
What is the SMILES notation for (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione?
The canonical SMILES for (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione is O=C1/C(=C(\O)c2ccccc2)NC(Cc2ccccc2)C(=O)N1O.
What is the InChIKey of (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione?
The InChIKey is PUTCMPIKZFJCJL-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-16(13-9-5-2-6-10-13)15-18(23)20(24)17(22)14(19-15)11-12-7-3-1-4-8-12/h1-10,14,19,21,24H,11H2/b16-15+.
What are the key properties of (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione?
(5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione has a molecular weight of 324.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-1-hydroxy-5-[hydroxy(phenyl)methylidene]piperazine-2,6-dione is sourced from PubChem (CID 54729707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).