(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C22H20F3NO4 — CID 52937214

IUPAC(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H20F3NO4/c1-12-6-8-14(9-7-12)19(28)17-18(26(11-13(2)27)21(30)20(17)29)15-4-3-5-16(10-15)22(23,24)25/h3-10,13,18,27-28H,11H2,1-2H3/b19-17+
InChIKeyNIYSETXHWOMVGP-HTXNQAPBSA-N
MW419.40 g/mol
LogP3.82
Rot. Bonds4

About (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 52937214) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
PubChem CID52937214
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H20F3NO4/c1-12-6-8-14(9-7-12)19(28)17-18(26(11-13(2)27)21(30)20(17)29)15-4-3-5-16(10-15)22(23,24)25/h3-10,13,18,27-28H,11H2,1-2H3/b19-17+
InChIKeyNIYSETXHWOMVGP-HTXNQAPBSA-N
XLogP3.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 57391585
(4E)-5-(4-fluorophenyl)-4-[hydroxy(4-methylphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 5853416
2-[3-[[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 10271903
1-[2-(dimethylamino)ethyl]-4-(4-fluorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
CID 5310754
4-benzoyl-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
CID 5310892
(4R,5R)-5-[(S)-Hydroxy-(3-trifluoromethyl-phenyl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397898
4-(3-((S)-2-((R)-3-hydroxy-4-(3-(trifluoromethyl)phenyl)butyl)-5-oxopyrrolidin-1-yl)propyl)benzoic acid
CID 44409920
4-(4-fluorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-[3-(morpholin-4-yl)propyl]-2,5-dihydro-1H-pyrrol-2-one
CID 5731813
4-benzoyl-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 5310785
1-(2-(dimethylamino)ethyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-phenyl-1H-pyrrol-2(5H)-one
CID 5389270
5-(o-Fluorophenyl)-3-hydroxy-1-(2-morpholinoethyl)-4-[(2,5-xylyl)carbonyl]-3-pyrrolin-2-one
CID 2934295
1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-3-hydroxy-4-(4-methylbenzoyl)-2,5-dihydro-1H-pyrrol-2-one
CID 5310631

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 52937214) is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(C)O)C2c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is NIYSETXHWOMVGP-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-12-6-8-14(9-7-12)19(28)17-18(26(11-13(2)27)21(30)20(17)29)15-4-3-5-16(10-15)22(23,24)25/h3-10,13,18,27-28H,11H2,1-2H3/b19-17+.
What are the key properties of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 419.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 52937214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).