3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione

C18H14ClFN2O2 — CID 734947

IUPAC3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Nc2cccc(F)c2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C18H14ClFN2O2/c19-15-16(21-14-8-4-7-13(20)11-14)18(24)22(17(15)23)10-9-12-5-2-1-3-6-12/h1-8,11,21H,9-10H2
InChIKeyNGVLROZNIAYKMQ-UHFFFAOYSA-N
MW344.77 g/mol
LogP3.30
Rot. Bonds5

About 3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione

3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 734947) has the molecular formula C18H14ClFN2O2 and a molecular weight of 344.77 g/mol. Its IUPAC name is 3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID734947
Molecular FormulaC18H14ClFN2O2
Molecular Weight344.77 g/mol
Exact Mass344.07
IUPAC Name3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Nc2cccc(F)c2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C18H14ClFN2O2/c19-15-16(21-14-8-4-7-13(20)11-14)18(24)22(17(15)23)10-9-12-5-2-1-3-6-12/h1-8,11,21H,9-10H2
InChIKeyNGVLROZNIAYKMQ-UHFFFAOYSA-N
XLogP3.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 53.30
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 3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione (CID 734947) is 3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione is O=C1C(Cl)=C(Nc2cccc(F)c2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is NGVLROZNIAYKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2/c19-15-16(21-14-8-4-7-13(20)11-14)18(24)22(17(15)23)10-9-12-5-2-1-3-6-12/h1-8,11,21H,9-10H2.
What are the key properties of 3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione?
3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 344.77 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 734947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).