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

C28H34N2O6 — CID 6121543

IUPAC(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C28H34N2O6/c1-3-4-16-36-22-10-8-20(9-11-22)25-24(26(31)21-6-5-7-23(19-21)34-2)27(32)28(33)30(25)13-12-29-14-17-35-18-15-29/h5-11,19,25,31H,3-4,12-18H2,1-2H3/b26-24+
InChIKeyPJPFATUPTZNNME-SHHOIMCASA-N
MW494.59 g/mol
LogP3.63
Rot. Bonds10

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

(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 6121543) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is (4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID6121543
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C28H34N2O6/c1-3-4-16-36-22-10-8-20(9-11-22)25-24(26(31)21-6-5-7-23(19-21)34-2)27(32)28(33)30(25)13-12-29-14-17-35-18-15-29/h5-11,19,25,31H,3-4,12-18H2,1-2H3/b26-24+
InChIKeyPJPFATUPTZNNME-SHHOIMCASA-N
XLogP3.63
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.63
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

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121865
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171486
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4658841
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121463
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4635890
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171171
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4635891
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171628
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6171077
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3813780
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6063168
5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5191777

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 6121543) is (4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of (4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is PJPFATUPTZNNME-SHHOIMCASA-N. The full InChI is InChI=1S/C28H34N2O6/c1-3-4-16-36-22-10-8-20(9-11-22)25-24(26(31)21-6-5-7-23(19-21)34-2)27(32)28(33)30(25)13-12-29-14-17-35-18-15-29/h5-11,19,25,31H,3-4,12-18H2,1-2H3/b26-24+.
What are the key properties of (4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 494.59 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6121543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).