4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione

C25H28N2O6 — CID 73263970

IUPAC4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2)c(O)c1
InChIInChI=1S/C25H28N2O6/c1-32-18-8-9-19(20(28)16-18)23(29)21-22(17-6-3-2-4-7-17)27(25(31)24(21)30)11-5-10-26-12-14-33-15-13-26/h2-4,6-9,16,22,28-29H,5,10-15H2,1H3
InChIKeyDQJVIRQLCHHKLT-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.54
Rot. Bonds7

About 4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione

4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 73263970) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID73263970
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2)c(O)c1
InChIInChI=1S/C25H28N2O6/c1-32-18-8-9-19(20(28)16-18)23(29)21-22(17-6-3-2-4-7-17)27(25(31)24(21)30)11-5-10-26-12-14-33-15-13-26/h2-4,6-9,16,22,28-29H,5,10-15H2,1H3
InChIKeyDQJVIRQLCHHKLT-UHFFFAOYSA-N
XLogP2.54
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147706
(4Z)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 42956142
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28837081
(5R)-5-(3-fluorophenyl)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28837139
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 98353758
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1161604
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6063168
(5S)-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28837123
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 2907839
(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6247387
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 42956197
(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40838109

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione (CID 73263970) is 4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2)c(O)c1.
What is the InChIKey of 4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is DQJVIRQLCHHKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-32-18-8-9-19(20(28)16-18)23(29)21-22(17-6-3-2-4-7-17)27(25(31)24(21)30)11-5-10-26-12-14-33-15-13-26/h2-4,6-9,16,22,28-29H,5,10-15H2,1H3.
What are the key properties of 4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 73263970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).