4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C33H42N2O6 — CID 5176841

IUPAC4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OCCCCC)cc2)c(C)c1
InChIInChI=1S/C33H42N2O6/c1-4-6-7-20-41-26-11-9-25(10-12-26)30-29(31(36)28-14-13-27(23-24(28)3)40-19-5-2)32(37)33(38)35(30)16-8-15-34-17-21-39-22-18-34/h5,9-14,23,30,36H,2,4,6-8,15-22H2,1,3H3
InChIKeyTXWZPNICFYRNQD-UHFFFAOYSA-N
MW562.71 g/mol
LogP5.27
Rot. Bonds14

About 4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5176841) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is 4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
PubChem CID5176841
Molecular FormulaC33H42N2O6
Molecular Weight562.71 g/mol
Exact Mass562.30
IUPAC Name4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OCCCCC)cc2)c(C)c1
InChIInChI=1S/C33H42N2O6/c1-4-6-7-20-41-26-11-9-25(10-12-26)30-29(31(36)28-14-13-27(23-24(28)3)40-19-5-2)32(37)33(38)35(30)16-8-15-34-17-21-39-22-18-34/h5,9-14,23,30,36H,2,4,6-8,15-22H2,1,3H3
InChIKeyTXWZPNICFYRNQD-UHFFFAOYSA-N
XLogP5.27
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.27
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4695284
4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3259764
5-(4-bromophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3861910
(4E,5S)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98386811
(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
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3829123
(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
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40977849
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3628097
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767752

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 5176841) is 4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OCCCCC)cc2)c(C)c1.
What is the InChIKey of 4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is TXWZPNICFYRNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-4-6-7-20-41-26-11-9-25(10-12-26)30-29(31(36)28-14-13-27(23-24(28)3)40-19-5-2)32(37)33(38)35(30)16-8-15-34-17-21-39-22-18-34/h5,9-14,23,30,36H,2,4,6-8,15-22H2,1,3H3.
What are the key properties of 4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 562.71 g/mol, XLogP of 5.27, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5176841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).