1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione

C28H44N2O5 — CID 4182576

IUPAC1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2O)C1=O
InChIInChI=1S/C28H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21-27(32)29(28(23)33)25-20-19-24(30(34)35)22-26(25)31/h19-20,22-23,31H,2-18,21H2,1H3
InChIKeyLTYDVZQCXSCIAG-UHFFFAOYSA-N
MW488.67 g/mol
LogP7.83
Rot. Bonds19

About 1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione

1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione (PubChem CID 4182576) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione
PubChem CID4182576
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC Name1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2O)C1=O
InChIInChI=1S/C28H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21-27(32)29(28(23)33)25-20-19-24(30(34)35)22-26(25)31/h19-20,22-23,31H,2-18,21H2,1H3
InChIKeyLTYDVZQCXSCIAG-UHFFFAOYSA-N
XLogP7.83
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione?
The IUPAC name of 1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione (CID 4182576) is 1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCCCC1CC(=O)N(c2ccc([N+](=O)[O-])cc2O)C1=O.
What is the InChIKey of 1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione?
The InChIKey is LTYDVZQCXSCIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21-27(32)29(28(23)33)25-20-19-24(30(34)35)22-26(25)31/h19-20,22-23,31H,2-18,21H2,1H3.
What are the key properties of 1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione?
1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione has a molecular weight of 488.67 g/mol, XLogP of 7.83, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-nitrophenyl)-3-octadecylpyrrolidine-2,5-dione is sourced from PubChem (CID 4182576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).