3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione

C21H14F3NO4 — CID 3824383

IUPAC3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(Cc2ccccc2)C(=O)N1c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C21H14F3NO4/c22-21(23,24)16-11-19(27)29-17-10-14(6-7-15(16)17)25-18(26)9-13(20(25)28)8-12-4-2-1-3-5-12/h1-7,10-11,13H,8-9H2
InChIKeyGGAJXSDJXQKWPK-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.93
Rot. Bonds3

About 3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione

3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione (PubChem CID 3824383) has the molecular formula C21H14F3NO4 and a molecular weight of 401.34 g/mol. Its IUPAC name is 3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione
PubChem CID3824383
Molecular FormulaC21H14F3NO4
Molecular Weight401.34 g/mol
Exact Mass401.09
IUPAC Name3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(Cc2ccccc2)C(=O)N1c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C21H14F3NO4/c22-21(23,24)16-11-19(27)29-17-10-14(6-7-15(16)17)25-18(26)9-13(20(25)28)8-12-4-2-1-3-5-12/h1-7,10-11,13H,8-9H2
InChIKeyGGAJXSDJXQKWPK-UHFFFAOYSA-N
XLogP3.93
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione (CID 3824383) is 3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione is O=C1CC(Cc2ccccc2)C(=O)N1c1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione?
The InChIKey is GGAJXSDJXQKWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO4/c22-21(23,24)16-11-19(27)29-17-10-14(6-7-15(16)17)25-18(26)9-13(20(25)28)8-12-4-2-1-3-5-12/h1-7,10-11,13H,8-9H2.
What are the key properties of 3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione?
3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione has a molecular weight of 401.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3824383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).