1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione

C26H35NO2 — CID 56957373

IUPAC1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCCC#CC1=CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C26H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-21-25(28)27(26(23)29)24-19-17-22(2)18-20-24/h17-21H,3-14H2,1-2H3
InChIKeyUWMBBXHEMXZQBM-UHFFFAOYSA-N
MW393.57 g/mol
LogP6.50
Rot. Bonds12

About 1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione

1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione (PubChem CID 56957373) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione
PubChem CID56957373
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCCC#CC1=CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C26H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-21-25(28)27(26(23)29)24-19-17-22(2)18-20-24/h17-21H,3-14H2,1-2H3
InChIKeyUWMBBXHEMXZQBM-UHFFFAOYSA-N
XLogP6.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione?
The IUPAC name of 1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione (CID 56957373) is 1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione is CCCCCCCCCCCCCC#CC1=CC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of 1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione?
The InChIKey is UWMBBXHEMXZQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-21-25(28)27(26(23)29)24-19-17-22(2)18-20-24/h17-21H,3-14H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione?
1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione has a molecular weight of 393.57 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione is sourced from PubChem (CID 56957373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).