1-(4-heptylphenyl)pyrrole-2,5-dione

C17H21NO2 — CID 45483983

IUPAC1-(4-heptylphenyl)pyrrole-2,5-dione
SMILESCCCCCCCc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C17H21NO2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)18-16(19)12-13-17(18)20/h8-13H,2-7H2,1H3
InChIKeyDWMHTPDWLOANCQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.63
Rot. Bonds7

About 1-(4-heptylphenyl)pyrrole-2,5-dione

1-(4-heptylphenyl)pyrrole-2,5-dione (PubChem CID 45483983) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(4-heptylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-heptylphenyl)pyrrole-2,5-dione
PubChem CID45483983
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-(4-heptylphenyl)pyrrole-2,5-dione
SMILESCCCCCCCc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C17H21NO2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)18-16(19)12-13-17(18)20/h8-13H,2-7H2,1H3
InChIKeyDWMHTPDWLOANCQ-UHFFFAOYSA-N
XLogP3.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-heptylphenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-heptylphenyl)pyrrole-2,5-dione (CID 45483983) is 1-(4-heptylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-heptylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-heptylphenyl)pyrrole-2,5-dione is CCCCCCCc1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-(4-heptylphenyl)pyrrole-2,5-dione?
The InChIKey is DWMHTPDWLOANCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)18-16(19)12-13-17(18)20/h8-13H,2-7H2,1H3.
What are the key properties of 1-(4-heptylphenyl)pyrrole-2,5-dione?
1-(4-heptylphenyl)pyrrole-2,5-dione has a molecular weight of 271.36 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 45483983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).