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

C22H20N2O6 — CID 1117275

IUPAC(5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C22H20N2O6/c25-20(15-5-2-1-3-6-15)18-19(14-8-10-16(11-9-14)24(28)29)23(22(27)21(18)26)13-17-7-4-12-30-17/h1-3,5-6,8-11,17,19,25H,4,7,12-13H2/t17-,19+/m0/s1
InChIKeyADCHSNNWYTYDIP-PKOBYXMFSA-N
MW408.41 g/mol
LogP3.20
Rot. Bonds5

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

(5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 1117275) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
PubChem CID1117275
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C22H20N2O6/c25-20(15-5-2-1-3-6-15)18-19(14-8-10-16(11-9-14)24(28)29)23(22(27)21(18)26)13-17-7-4-12-30-17/h1-3,5-6,8-11,17,19,25H,4,7,12-13H2/t17-,19+/m0/s1
InChIKeyADCHSNNWYTYDIP-PKOBYXMFSA-N
XLogP3.20
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1037980
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1117282
(5R)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1038343
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 5435616
(5R)-4-[hydroxy(phenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1038351
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619228
(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)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642669

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 1117275) is (5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccccc1.
What is the InChIKey of (5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
The InChIKey is ADCHSNNWYTYDIP-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-20(15-5-2-1-3-6-15)18-19(14-8-10-16(11-9-14)24(28)29)23(22(27)21(18)26)13-17-7-4-12-30-17/h1-3,5-6,8-11,17,19,25H,4,7,12-13H2/t17-,19+/m0/s1.
What are the key properties of (5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?
(5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 408.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 1117275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).