1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione

C37H61NO2 — CID 102176862

IUPAC1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione
SMILESCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCC)C(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C37H61NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-35(27-25-23-21-19-17-15-13-11-9-7-5-2)37(40)38(36(34)39)33-30-28-32(3)29-31-33/h28-31H,4-27H2,1-3H3
InChIKeyIUFXAYGKCQLKRE-UHFFFAOYSA-N
MW551.90 g/mol
LogP11.57
Rot. Bonds25

About 1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione

1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione (PubChem CID 102176862) has the molecular formula C37H61NO2 and a molecular weight of 551.90 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione
PubChem CID102176862
Molecular FormulaC37H61NO2
Molecular Weight551.90 g/mol
Exact Mass551.47
IUPAC Name1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione
SMILESCCCCCCCCCCCCCC1=C(CCCCCCCCCCCCC)C(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C37H61NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-35(27-25-23-21-19-17-15-13-11-9-7-5-2)37(40)38(36(34)39)33-30-28-32(3)29-31-33/h28-31H,4-27H2,1-3H3
InChIKeyIUFXAYGKCQLKRE-UHFFFAOYSA-N
XLogP11.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.90
LogP ≤ 511.57
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'}

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Related Compounds

5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione
CID 59549842
1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione
CID 100958944
1-methyl-4-octylbenzene
CID 11052746
1-(4-methylphenyl)-3-pentadec-1-ynylpyrrole-2,5-dione
CID 56957373
2-(4-dodecylphenyl)benzo[f]isoindole-1,3-dione
CID 101031398
3-methyl-1-(4-methylphenyl)-4-(2-methylpropyl)pyrrole-2,5-dione
CID 58230224
formaldehyde;hexane;1,4-xylene
CID 143308406
5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione
CID 46494812
1-butyl-3-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 69445322
1-(4-butylphenyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110573750
[2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide
CID 87821096
4-hexyl-1-(4-methylphenyl)triazole
CID 102278184

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione (CID 102176862) is 1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione is CCCCCCCCCCCCCC1=C(CCCCCCCCCCCCC)C(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of 1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione?
The InChIKey is IUFXAYGKCQLKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-35(27-25-23-21-19-17-15-13-11-9-7-5-2)37(40)38(36(34)39)33-30-28-32(3)29-31-33/h28-31H,4-27H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione?
1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione has a molecular weight of 551.90 g/mol, XLogP of 11.57, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3,4-di(tridecyl)pyrrole-2,5-dione is sourced from PubChem (CID 102176862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).