1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione

C23H17ClN2O2 — CID 24768117

IUPAC1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H17ClN2O2/c24-18-11-13-19(14-12-18)25-21-20(17-9-5-2-6-10-17)22(27)26(23(21)28)15-16-7-3-1-4-8-16/h1-14,25H,15H2
InChIKeyXNAXKONPRDDOBL-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.73
Rot. Bonds5

About 1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione

1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione (PubChem CID 24768117) has the molecular formula C23H17ClN2O2 and a molecular weight of 388.85 g/mol. Its IUPAC name is 1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione
PubChem CID24768117
Molecular FormulaC23H17ClN2O2
Molecular Weight388.85 g/mol
Exact Mass388.10
IUPAC Name1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H17ClN2O2/c24-18-11-13-19(14-12-18)25-21-20(17-9-5-2-6-10-17)22(27)26(23(21)28)15-16-7-3-1-4-8-16/h1-14,25H,15H2
InChIKeyXNAXKONPRDDOBL-UHFFFAOYSA-N
XLogP4.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.73
H-Bond Donors ≤ 51
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 1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione (CID 24768117) is 1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione is O=C1C(Nc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione?
The InChIKey is XNAXKONPRDDOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2/c24-18-11-13-19(14-12-18)25-21-20(17-9-5-2-6-10-17)22(27)26(23(21)28)15-16-7-3-1-4-8-16/h1-14,25H,15H2.
What are the key properties of 1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione?
1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione has a molecular weight of 388.85 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chloroanilino)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 24768117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).