3-docosylpyrrole-2,5-dione

C26H47NO2 — CID 57312811

IUPAC3-docosylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)NC1=O
InChIInChI=1S/C26H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(28)27-26(24)29/h23H,2-22H2,1H3,(H,27,28,29)
InChIKeyBIRCHUKFJGBFFJ-UHFFFAOYSA-N
MW405.67 g/mol
LogP7.78
Rot. Bonds21

About 3-docosylpyrrole-2,5-dione

3-docosylpyrrole-2,5-dione (PubChem CID 57312811) has the molecular formula C26H47NO2 and a molecular weight of 405.67 g/mol. Its IUPAC name is 3-docosylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-docosylpyrrole-2,5-dione
PubChem CID57312811
Molecular FormulaC26H47NO2
Molecular Weight405.67 g/mol
Exact Mass405.36
IUPAC Name3-docosylpyrrole-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)NC1=O
InChIInChI=1S/C26H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(28)27-26(24)29/h23H,2-22H2,1H3,(H,27,28,29)
InChIKeyBIRCHUKFJGBFFJ-UHFFFAOYSA-N
XLogP7.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 57.78
H-Bond Donors ≤ 51
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

3-pentadecylpyrrole-2,5-dione
CID 15598201
3-butylpyrrole-2,5-dione
CID 159512503
3-[3-(dimethylamino)propyl]pyrrole-2,5-dione
CID 66615976
3-[3-(methylamino)propyl]pyrrole-2,5-dione
CID 141339272
3-ethylpyrrole-2,5-dione;platinum
CID 158506133
3-[13-(prop-2-enylamino)tridecyl]pyrrole-2,5-dione
CID 67842865
3-ethylpyrrole-2,5-dione;hydrazine
CID 159897109
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
N-diazo-5-(2,5-dioxopyrrol-3-yl)pentane-1-sulfonamide
CID 88712729
3-(2,5-dioxopyrrol-3-yl)propylcarbamic acid
CID 91057057
heptane;pyrrole-2,5-dione
CID 159979894

Frequently Asked Questions

What is the IUPAC name of 3-docosylpyrrole-2,5-dione?
The IUPAC name of 3-docosylpyrrole-2,5-dione (CID 57312811) is 3-docosylpyrrole-2,5-dione.
What is the SMILES notation for 3-docosylpyrrole-2,5-dione?
The canonical SMILES for 3-docosylpyrrole-2,5-dione is CCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)NC1=O.
What is the InChIKey of 3-docosylpyrrole-2,5-dione?
The InChIKey is BIRCHUKFJGBFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(28)27-26(24)29/h23H,2-22H2,1H3,(H,27,28,29).
What are the key properties of 3-docosylpyrrole-2,5-dione?
3-docosylpyrrole-2,5-dione has a molecular weight of 405.67 g/mol, XLogP of 7.78, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-docosylpyrrole-2,5-dione is sourced from PubChem (CID 57312811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).