5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C34H38N2O6 — CID 5191617

IUPAC5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C34H38N2O6/c1-2-3-21-41-28-13-9-26(10-14-28)31-30(33(38)34(39)36(31)18-17-35-19-22-40-23-20-35)32(37)27-11-15-29(16-12-27)42-24-25-7-5-4-6-8-25/h4-16,31,37H,2-3,17-24H2,1H3
InChIKeyDCNAXUQIHACRRT-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.20
Rot. Bonds12

About 5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 5191617) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID5191617
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Name5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C34H38N2O6/c1-2-3-21-41-28-13-9-26(10-14-28)31-30(33(38)34(39)36(31)18-17-35-19-22-40-23-20-35)32(37)27-11-15-29(16-12-27)42-24-25-7-5-4-6-8-25/h4-16,31,37H,2-3,17-24H2,1H3
InChIKeyDCNAXUQIHACRRT-UHFFFAOYSA-N
XLogP5.20
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3471634
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6294659
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18811962
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18812004
4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 3971654
5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5191777
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5197677
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3571310
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28799476
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4698309
4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4571774
(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6295165

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 5191617) is 5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is DCNAXUQIHACRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-2-3-21-41-28-13-9-26(10-14-28)31-30(33(38)34(39)36(31)18-17-35-19-22-40-23-20-35)32(37)27-11-15-29(16-12-27)42-24-25-7-5-4-6-8-25/h4-16,31,37H,2-3,17-24H2,1H3.
What are the key properties of 5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 570.69 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5191617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).