4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione

C28H34N2O5 — CID 4635890

IUPAC4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2)c1
InChIInChI=1S/C28H34N2O5/c1-2-3-17-35-23-12-7-11-22(20-23)26(31)24-25(21-9-5-4-6-10-21)30(28(33)27(24)32)14-8-13-29-15-18-34-19-16-29/h4-7,9-12,20,25,31H,2-3,8,13-19H2,1H3
InChIKeyOQRJFTKANMQLTG-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.01
Rot. Bonds10

About 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione

4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 4635890) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID4635890
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2)c1
InChIInChI=1S/C28H34N2O5/c1-2-3-17-35-23-12-7-11-22(20-23)26(31)24-25(21-9-5-4-6-10-21)30(28(33)27(24)32)14-8-13-29-15-18-34-19-16-29/h4-7,9-12,20,25,31H,2-3,8,13-19H2,1H3
InChIKeyOQRJFTKANMQLTG-UHFFFAOYSA-N
XLogP4.01
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-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
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4635891
(4E)-5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171558
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6122018
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171628
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121865
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 6063168
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6121543
methyl 4-[3-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 4635885
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6122543
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4636082

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione (CID 4635890) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccccc2)c1.
What is the InChIKey of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is OQRJFTKANMQLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-2-3-17-35-23-12-7-11-22(20-23)26(31)24-25(21-9-5-4-6-10-21)30(28(33)27(24)32)14-8-13-29-15-18-34-19-16-29/h4-7,9-12,20,25,31H,2-3,8,13-19H2,1H3.
What are the key properties of 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione?
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 478.59 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 4635890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).