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

C29H23NO5 — CID 6120865

IUPAC(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2ccc(OCc3ccccc3)cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C29H23NO5/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/h1-17,26,31H,18-19H2/b27-25+
InChIKeyPALKJGHKYGTNHH-IMVLJIQESA-N
MW465.51 g/mol
LogP5.48
Rot. Bonds7

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

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6120865) has the molecular formula C29H23NO5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6120865
Molecular FormulaC29H23NO5
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Name(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2ccc(OCc3ccccc3)cc2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C29H23NO5/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/h1-17,26,31H,18-19H2/b27-25+
InChIKeyPALKJGHKYGTNHH-IMVLJIQESA-N
XLogP5.48
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.48
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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4257071
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702943
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702944
(4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98386331
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702954
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702952
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6120189
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4631387
(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98345765
(4E,5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6997912
(4E,5S)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98375532
(4E,5S)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166335

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6120865) is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-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)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PALKJGHKYGTNHH-IMVLJIQESA-N. The full InChI is InChI=1S/C29H23NO5/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/h1-17,26,31H,18-19H2/b27-25+.
What are the key properties of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 465.51 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6120865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).