3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione

C26H29ClN2O2 — CID 110569859

IUPAC3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(Cl)cc2)C(=O)N(C2CCCCCCC2)C1=O)c1ccccc1
InChIInChI=1S/C26H29ClN2O2/c1-2-28(21-11-9-6-10-12-21)24-23(19-15-17-20(27)18-16-19)25(30)29(26(24)31)22-13-7-4-3-5-8-14-22/h6,9-12,15-18,22H,2-5,7-8,13-14H2,1H3
InChIKeyJHEFPESFJPPIPW-UHFFFAOYSA-N
MW436.98 g/mol
LogP6.06
Rot. Bonds5

About 3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione

3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione (PubChem CID 110569859) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione
PubChem CID110569859
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(Cl)cc2)C(=O)N(C2CCCCCCC2)C1=O)c1ccccc1
InChIInChI=1S/C26H29ClN2O2/c1-2-28(21-11-9-6-10-12-21)24-23(19-15-17-20(27)18-16-19)25(30)29(26(24)31)22-13-7-4-3-5-8-14-22/h6,9-12,15-18,22H,2-5,7-8,13-14H2,1H3
InChIKeyJHEFPESFJPPIPW-UHFFFAOYSA-N
XLogP6.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione (CID 110569859) is 3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione is CCN(C1=C(c2ccc(Cl)cc2)C(=O)N(C2CCCCCCC2)C1=O)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione?
The InChIKey is JHEFPESFJPPIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-2-28(21-11-9-6-10-12-21)24-23(19-15-17-20(27)18-16-19)25(30)29(26(24)31)22-13-7-4-3-5-8-14-22/h6,9-12,15-18,22H,2-5,7-8,13-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione has a molecular weight of 436.98 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110569859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).