1-butyl-3,4-diphenylpyrrole-2,5-dione

C20H19NO2 — CID 58821938

IUPAC1-butyl-3,4-diphenylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C20H19NO2/c1-2-3-14-21-19(22)17(15-10-6-4-7-11-15)18(20(21)23)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyDRBSPHOZALPEKR-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.77
Rot. Bonds5

About 1-butyl-3,4-diphenylpyrrole-2,5-dione

1-butyl-3,4-diphenylpyrrole-2,5-dione (PubChem CID 58821938) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-butyl-3,4-diphenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3,4-diphenylpyrrole-2,5-dione
PubChem CID58821938
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name1-butyl-3,4-diphenylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C20H19NO2/c1-2-3-14-21-19(22)17(15-10-6-4-7-11-15)18(20(21)23)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyDRBSPHOZALPEKR-UHFFFAOYSA-N
XLogP3.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,4-diphenylpyrrole-2,5-dione?
The IUPAC name of 1-butyl-3,4-diphenylpyrrole-2,5-dione (CID 58821938) is 1-butyl-3,4-diphenylpyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3,4-diphenylpyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3,4-diphenylpyrrole-2,5-dione is CCCCN1C(=O)C(c2ccccc2)=C(c2ccccc2)C1=O.
What is the InChIKey of 1-butyl-3,4-diphenylpyrrole-2,5-dione?
The InChIKey is DRBSPHOZALPEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-2-3-14-21-19(22)17(15-10-6-4-7-11-15)18(20(21)23)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3.
What are the key properties of 1-butyl-3,4-diphenylpyrrole-2,5-dione?
1-butyl-3,4-diphenylpyrrole-2,5-dione has a molecular weight of 305.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,4-diphenylpyrrole-2,5-dione is sourced from PubChem (CID 58821938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).