1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione

C31H26N2O3 — CID 168556758

IUPAC1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N1CCO
InChIInChI=1S/C31H26N2O3/c34-21-20-33-29(35)22-28(30(33)36)32-27-18-16-26(17-19-27)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,22,32,34H,20-21H2
InChIKeyGEFUUJHULIUZSH-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.73
Rot. Bonds8

About 1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione (PubChem CID 168556758) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
PubChem CID168556758
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N1CCO
InChIInChI=1S/C31H26N2O3/c34-21-20-33-29(35)22-28(30(33)36)32-27-18-16-26(17-19-27)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,22,32,34H,20-21H2
InChIKeyGEFUUJHULIUZSH-UHFFFAOYSA-N
XLogP4.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione (CID 168556758) is 1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione is O=C1C=C(Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione?
The InChIKey is GEFUUJHULIUZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c34-21-20-33-29(35)22-28(30(33)36)32-27-18-16-26(17-19-27)31(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,22,32,34H,20-21H2.
What are the key properties of 1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione has a molecular weight of 474.56 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 168556758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).