4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C33H44N2O6 — CID 3259764

IUPAC4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2C(=C(O)c3ccc(OCCCC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C33H44N2O6/c1-4-6-8-20-40-26-11-9-25(10-12-26)30-29(31(36)28-14-13-27(23-24(28)3)41-19-7-5-2)32(37)33(38)35(30)16-15-34-17-21-39-22-18-34/h9-14,23,30,36H,4-8,15-22H2,1-3H3
InChIKeyNHALWABHFKGKRO-UHFFFAOYSA-N
MW564.72 g/mol
LogP5.50
Rot. Bonds14

About 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3259764) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3259764
Molecular FormulaC33H44N2O6
Molecular Weight564.72 g/mol
Exact Mass564.32
IUPAC Name4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2C(=C(O)c3ccc(OCCCC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C33H44N2O6/c1-4-6-8-20-40-26-11-9-25(10-12-26)30-29(31(36)28-14-13-27(23-24(28)3)41-19-7-5-2)32(37)33(38)35(30)16-15-34-17-21-39-22-18-34/h9-14,23,30,36H,4-8,15-22H2,1-3H3
InChIKeyNHALWABHFKGKRO-UHFFFAOYSA-N
XLogP5.50
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 55.50
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,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98386811
4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 5176841
(5R)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40805859
(5R)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557961
5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5199334
(4E)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6295165
4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 5189729
(4E)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6290641
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 31557981
5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5191777
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 31558312
(4E)-5-(4-butoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6123172

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 3259764) is 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccc(OCCCC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NHALWABHFKGKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-4-6-8-20-40-26-11-9-25(10-12-26)30-29(31(36)28-14-13-27(23-24(28)3)41-19-7-5-2)32(37)33(38)35(30)16-15-34-17-21-39-22-18-34/h9-14,23,30,36H,4-8,15-22H2,1-3H3.
What are the key properties of 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 564.72 g/mol, XLogP of 5.50, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3259764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).