1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione

C18H15NO3 — CID 110581977

IUPAC1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(O)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H15NO3/c1-12-7-9-14(10-8-12)15-16(20)18(22)19(17(15)21)11-13-5-3-2-4-6-13/h2-10,20H,11H2,1H3
InChIKeyDKRBCZIBTYXPCT-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.83
Rot. Bonds3

About 1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione

1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110581977) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110581977
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(O)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H15NO3/c1-12-7-9-14(10-8-12)15-16(20)18(22)19(17(15)21)11-13-5-3-2-4-6-13/h2-10,20H,11H2,1H3
InChIKeyDKRBCZIBTYXPCT-UHFFFAOYSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110581977) is 1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(O)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is DKRBCZIBTYXPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12-7-9-14(10-8-12)15-16(20)18(22)19(17(15)21)11-13-5-3-2-4-6-13/h2-10,20H,11H2,1H3.
What are the key properties of 1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione?
1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 293.32 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110581977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).