(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C29H27NO5 — CID 6120962

IUPAC(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2ccc(OCc3ccccc3)cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C29H27NO5/c31-27(22-10-5-2-6-11-22)25-26(30(29(33)28(25)32)18-24-12-7-17-34-24)21-13-15-23(16-14-21)35-19-20-8-3-1-4-9-20/h1-6,8-11,13-16,24,26,31H,7,12,17-19H2/b27-25+
InChIKeyOZZILJMAFVWPQF-IMVLJIQESA-N
MW469.54 g/mol
LogP4.87
Rot. Bonds7

About (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6120962) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6120962
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2ccc(OCc3ccccc3)cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C29H27NO5/c31-27(22-10-5-2-6-11-22)25-26(30(29(33)28(25)32)18-24-12-7-17-34-24)21-13-15-23(16-14-21)35-19-20-8-3-1-4-9-20/h1-6,8-11,13-16,24,26,31H,7,12,17-19H2/b27-25+
InChIKeyOZZILJMAFVWPQF-IMVLJIQESA-N
XLogP4.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 1033346
(5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 98128750
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 98128749
(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-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
(5S)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1037980
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995391
(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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6120962) is (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CC2CCCO2)C(c2ccc(OCc3ccccc3)cc2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is OZZILJMAFVWPQF-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27NO5/c31-27(22-10-5-2-6-11-22)25-26(30(29(33)28(25)32)18-24-12-7-17-34-24)21-13-15-23(16-14-21)35-19-20-8-3-1-4-9-20/h1-6,8-11,13-16,24,26,31H,7,12,17-19H2/b27-25+.
What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 469.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6120962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).