(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C25H27NO4 — CID 5435616

IUPAC(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C25H27NO4/c1-16(2)17-10-12-18(13-11-17)22-21(23(27)19-7-4-3-5-8-19)24(28)25(29)26(22)15-20-9-6-14-30-20/h3-5,7-8,10-13,16,20,22,27H,6,9,14-15H2,1-2H3/b23-21+/t20-,22-/m0/s1
InChIKeyQTIJXPOVLWVMBK-CVCLFZMUSA-N
MW405.49 g/mol
LogP4.41
Rot. Bonds5

About (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 5435616) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID5435616
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C25H27NO4/c1-16(2)17-10-12-18(13-11-17)22-21(23(27)19-7-4-3-5-8-19)24(28)25(29)26(22)15-20-9-6-14-30-20/h3-5,7-8,10-13,16,20,22,27H,6,9,14-15H2,1-2H3/b23-21+/t20-,22-/m0/s1
InChIKeyQTIJXPOVLWVMBK-CVCLFZMUSA-N
XLogP4.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
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

(5R)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1038351
4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3133212
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 5345154
4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 2878236
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 5442833
(5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1038343
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1117282
(5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1037980
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108602039
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125647
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125650
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108602040

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 5435616) is (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1.
What is the InChIKey of (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is QTIJXPOVLWVMBK-CVCLFZMUSA-N. The full InChI is InChI=1S/C25H27NO4/c1-16(2)17-10-12-18(13-11-17)22-21(23(27)19-7-4-3-5-8-19)24(28)25(29)26(22)15-20-9-6-14-30-20/h3-5,7-8,10-13,16,20,22,27H,6,9,14-15H2,1-2H3/b23-21+/t20-,22-/m0/s1.
What are the key properties of (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 405.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5435616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).