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

C33H36N2O6 — CID 6294659

IUPAC(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H36N2O6/c1-2-20-40-27-14-10-26(11-15-27)31(36)29-30(35(33(38)32(29)37)17-16-34-18-21-39-22-19-34)25-8-12-28(13-9-25)41-23-24-6-4-3-5-7-24/h3-15,30,36H,2,16-23H2,1H3/b31-29+
InChIKeyKJGZCTXMUUOODD-OWWNRXNESA-N
MW556.66 g/mol
LogP4.81
Rot. Bonds11

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

(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6294659) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6294659
Molecular FormulaC33H36N2O6
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Name(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H36N2O6/c1-2-20-40-27-14-10-26(11-15-27)31(36)29-30(35(33(38)32(29)37)17-16-34-18-21-39-22-19-34)25-8-12-28(13-9-25)41-23-24-6-4-3-5-7-24/h3-15,30,36H,2,16-23H2,1H3/b31-29+
InChIKeyKJGZCTXMUUOODD-OWWNRXNESA-N
XLogP4.81
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
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

5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5191617
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3471634
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18811962
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28799476
(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
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4698309
5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5191777
(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6295165
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3571310
(5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40838848
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3813780

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6294659) is (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KJGZCTXMUUOODD-OWWNRXNESA-N. The full InChI is InChI=1S/C33H36N2O6/c1-2-20-40-27-14-10-26(11-15-27)31(36)29-30(35(33(38)32(29)37)17-16-34-18-21-39-22-19-34)25-8-12-28(13-9-25)41-23-24-6-4-3-5-7-24/h3-15,30,36H,2,16-23H2,1H3/b31-29+.
What are the key properties of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 556.66 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6294659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).