(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C25H29NO7 — CID 6169667

IUPAC(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2ccc(O)c(OC)c2)c1
InChIInChI=1S/C25H29NO7/c1-4-5-12-33-18-8-6-7-17(14-18)23(28)21-22(16-9-10-19(27)20(15-16)32-3)26(11-13-31-2)25(30)24(21)29/h6-10,14-15,22,27-28H,4-5,11-13H2,1-3H3/b23-21+
InChIKeyGPQYIBPNZNSPMR-XTQSDGFTSA-N
MW455.51 g/mol
LogP3.65
Rot. Bonds10

About (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 6169667) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID6169667
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2ccc(O)c(OC)c2)c1
InChIInChI=1S/C25H29NO7/c1-4-5-12-33-18-8-6-7-17(14-18)23(28)21-22(16-9-10-19(27)20(15-16)32-3)26(11-13-31-2)25(30)24(21)29/h6-10,14-15,22,27-28H,4-5,11-13H2,1-3H3/b23-21+
InChIKeyGPQYIBPNZNSPMR-XTQSDGFTSA-N
XLogP3.65
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
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

4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4634627
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633447
(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40607333
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169825
5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631082
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170315
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5291523
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169431
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169750
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 27543391
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 6121173
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6121453

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 6169667) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2ccc(O)c(OC)c2)c1.
What is the InChIKey of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is GPQYIBPNZNSPMR-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29NO7/c1-4-5-12-33-18-8-6-7-17(14-18)23(28)21-22(16-9-10-19(27)20(15-16)32-3)26(11-13-31-2)25(30)24(21)29/h6-10,14-15,22,27-28H,4-5,11-13H2,1-3H3/b23-21+.
What are the key properties of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 455.51 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6169667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).