(4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C18H14FNO4 — CID 2961342

IUPAC(4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=Cc1ccc(OC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C18H14FNO4/c19-14-3-5-15(6-4-14)20-10-13(9-17(20)22)18(23)24-16-7-1-12(11-21)2-8-16/h1-8,11,13H,9-10H2
InChIKeyKJXKWJDHFZPLLG-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.60
Rot. Bonds4

About (4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

(4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2961342) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is (4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2961342
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Name(4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=Cc1ccc(OC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C18H14FNO4/c19-14-3-5-15(6-4-14)20-10-13(9-17(20)22)18(23)24-16-7-1-12(11-21)2-8-16/h1-8,11,13H,9-10H2
InChIKeyKJXKWJDHFZPLLG-UHFFFAOYSA-N
XLogP2.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 2961342) is (4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is O=Cc1ccc(OC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KJXKWJDHFZPLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4/c19-14-3-5-15(6-4-14)20-10-13(9-17(20)22)18(23)24-16-7-1-12(11-21)2-8-16/h1-8,11,13H,9-10H2.
What are the key properties of (4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
(4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 327.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2961342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).