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

C22H16F3NO4 — CID 3767317

IUPAC3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(CC2CC(=O)N(c3ccc4c(C(F)(F)F)cc(=O)oc4c3)C2=O)cc1
InChIInChI=1S/C22H16F3NO4/c1-12-2-4-13(5-3-12)8-14-9-19(27)26(21(14)29)15-6-7-16-17(22(23,24)25)11-20(28)30-18(16)10-15/h2-7,10-11,14H,8-9H2,1H3
InChIKeyLRSKDDUWYFHLMP-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.24
Rot. Bonds3

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

3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione (PubChem CID 3767317) has the molecular formula C22H16F3NO4 and a molecular weight of 415.37 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione
PubChem CID3767317
Molecular FormulaC22H16F3NO4
Molecular Weight415.37 g/mol
Exact Mass415.10
IUPAC Name3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione
SMILESCc1ccc(CC2CC(=O)N(c3ccc4c(C(F)(F)F)cc(=O)oc4c3)C2=O)cc1
InChIInChI=1S/C22H16F3NO4/c1-12-2-4-13(5-3-12)8-14-9-19(27)26(21(14)29)15-6-7-16-17(22(23,24)25)11-20(28)30-18(16)10-15/h2-7,10-11,14H,8-9H2,1H3
InChIKeyLRSKDDUWYFHLMP-UHFFFAOYSA-N
XLogP4.24
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.24
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-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione (CID 3767317) is 3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione is Cc1ccc(CC2CC(=O)N(c3ccc4c(C(F)(F)F)cc(=O)oc4c3)C2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione?
The InChIKey is LRSKDDUWYFHLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO4/c1-12-2-4-13(5-3-12)8-14-9-19(27)26(21(14)29)15-6-7-16-17(22(23,24)25)11-20(28)30-18(16)10-15/h2-7,10-11,14H,8-9H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione?
3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione has a molecular weight of 415.37 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3767317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).