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

C22H20BrNO4 — CID 1037980

IUPAC(5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(Br)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C22H20BrNO4/c23-16-10-8-14(9-11-16)19-18(20(25)15-5-2-1-3-6-15)21(26)22(27)24(19)13-17-7-4-12-28-17/h1-3,5-6,8-11,17,19,25H,4,7,12-13H2/t17-,19-/m0/s1
InChIKeyJQTKQDOGNHXBPQ-HKUYNNGSSA-N
MW442.31 g/mol
LogP4.05
Rot. Bonds4

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

(5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 1037980) has the molecular formula C22H20BrNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is (5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
PubChem CID1037980
Molecular FormulaC22H20BrNO4
Molecular Weight442.31 g/mol
Exact Mass441.06
IUPAC Name(5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(Br)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C22H20BrNO4/c23-16-10-8-14(9-11-16)19-18(20(25)15-5-2-1-3-6-15)21(26)22(27)24(19)13-17-7-4-12-28-17/h1-3,5-6,8-11,17,19,25H,4,7,12-13H2/t17-,19-/m0/s1
InChIKeyJQTKQDOGNHXBPQ-HKUYNNGSSA-N
XLogP4.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.05
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

(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
(5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995460
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6169091
(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
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98377991
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3296443
methyl 4-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-4,5-dioxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-2-yl]benzoate
CID 27302404
(5R)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1038351
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 5435616

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 1037980) is (5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(Br)cc2)C1=C(O)c1ccccc1.
What is the InChIKey of (5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The InChIKey is JQTKQDOGNHXBPQ-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H20BrNO4/c23-16-10-8-14(9-11-16)19-18(20(25)15-5-2-1-3-6-15)21(26)22(27)24(19)13-17-7-4-12-28-17/h1-3,5-6,8-11,17,19,25H,4,7,12-13H2/t17-,19-/m0/s1.
What are the key properties of (5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
(5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 442.31 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1037980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).