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

C28H25NO5 — CID 6170199

IUPAC(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C28H25NO5/c30-26(19-9-3-1-4-10-19)24-25(29(28(32)27(24)31)18-23-15-8-16-33-23)20-11-7-14-22(17-20)34-21-12-5-2-6-13-21/h1-7,9-14,17,23,25,30H,8,15-16,18H2/b26-24+
InChIKeyXHOODWUKCBKAOF-SHHOIMCASA-N
MW455.51 g/mol
LogP5.08
Rot. Bonds6

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

(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6170199) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6170199
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CC2CCCO2)C(c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C28H25NO5/c30-26(19-9-3-1-4-10-19)24-25(29(28(32)27(24)31)18-23-15-8-16-33-23)20-11-7-14-22(17-20)34-21-12-5-2-6-13-21/h1-7,9-14,17,23,25,30H,8,15-16,18H2/b26-24+
InChIKeyXHOODWUKCBKAOF-SHHOIMCASA-N
XLogP5.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.08
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

(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 1033302
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6170201
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4633022
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303066
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303073
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303068
(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)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395318
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108613361
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108613318

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 6170199) is (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CC2CCCO2)C(c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XHOODWUKCBKAOF-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25NO5/c30-26(19-9-3-1-4-10-19)24-25(29(28(32)27(24)31)18-23-15-8-16-33-23)20-11-7-14-22(17-20)34-21-12-5-2-6-13-21/h1-7,9-14,17,23,25,30H,8,15-16,18H2/b26-24+.
What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 455.51 g/mol, XLogP of 5.08, 6 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-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).