4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione

C20H17NO3 — CID 71396675

IUPAC4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione
SMILESCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C20H17NO3/c1-2-13-21-17(14-9-5-3-6-10-14)16(19(23)20(21)24)18(22)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyWRRDCTLCFKCTMG-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.10
Rot. Bonds5

About 4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione

4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione (PubChem CID 71396675) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione.

Molecular Properties

Compound Name4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione
PubChem CID71396675
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione
SMILESCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C20H17NO3/c1-2-13-21-17(14-9-5-3-6-10-14)16(19(23)20(21)24)18(22)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyWRRDCTLCFKCTMG-UHFFFAOYSA-N
XLogP3.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione?
The IUPAC name of 4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione (CID 71396675) is 4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione.
What is the SMILES notation for 4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione?
The canonical SMILES for 4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione is CCCN1C(=O)C(=O)C(C(=O)c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione?
The InChIKey is WRRDCTLCFKCTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-13-21-17(14-9-5-3-6-10-14)16(19(23)20(21)24)18(22)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of 4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione?
4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione has a molecular weight of 319.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5-phenyl-1-propylpyrrole-2,3-dione is sourced from PubChem (CID 71396675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).