(3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione

C25H18FNO4 — CID 139259524

IUPAC(3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione
SMILESCc1ccc2c(c1)[C@@](c1ccccc1)([C@@H]1CC(=O)N(c3ccc(F)cc3)C1=O)C(=O)O2
InChIInChI=1S/C25H18FNO4/c1-15-7-12-21-19(13-15)25(24(30)31-21,16-5-3-2-4-6-16)20-14-22(28)27(23(20)29)18-10-8-17(26)9-11-18/h2-13,20H,14H2,1H3/t20-,25+/m1/s1
InChIKeyIHTGZQYZOMWEIY-NLFFAJNJSA-N
MW415.42 g/mol
LogP3.92
Rot. Bonds3

About (3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione

(3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione (PubChem CID 139259524) has the molecular formula C25H18FNO4 and a molecular weight of 415.42 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione
PubChem CID139259524
Molecular FormulaC25H18FNO4
Molecular Weight415.42 g/mol
Exact Mass415.12
IUPAC Name(3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione
SMILESCc1ccc2c(c1)[C@@](c1ccccc1)([C@@H]1CC(=O)N(c3ccc(F)cc3)C1=O)C(=O)O2
InChIInChI=1S/C25H18FNO4/c1-15-7-12-21-19(13-15)25(24(30)31-21,16-5-3-2-4-6-16)20-14-22(28)27(23(20)29)18-10-8-17(26)9-11-18/h2-13,20H,14H2,1H3/t20-,25+/m1/s1
InChIKeyIHTGZQYZOMWEIY-NLFFAJNJSA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione (CID 139259524) is (3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione is Cc1ccc2c(c1)[C@@](c1ccccc1)([C@@H]1CC(=O)N(c3ccc(F)cc3)C1=O)C(=O)O2.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione?
The InChIKey is IHTGZQYZOMWEIY-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H18FNO4/c1-15-7-12-21-19(13-15)25(24(30)31-21,16-5-3-2-4-6-16)20-14-22(28)27(23(20)29)18-10-8-17(26)9-11-18/h2-13,20H,14H2,1H3/t20-,25+/m1/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione has a molecular weight of 415.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-3-[(3S)-5-methyl-2-oxo-3-phenyl-1-benzofuran-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 139259524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).