(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C26H31NO7 — CID 108580401

IUPAC(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OCC(C)C)c2)C1c1cccc(OC)c1OC
InChIInChI=1S/C26H31NO7/c1-16(2)15-34-18-9-6-8-17(14-18)23(28)21-22(27(12-13-31-3)26(30)24(21)29)19-10-7-11-20(32-4)25(19)33-5/h6-11,14,16,22,28H,12-13,15H2,1-5H3/b23-21+
InChIKeyWAFYGTPKQILSKP-XTQSDGFTSA-N
MW469.53 g/mol
LogP3.81
Rot. Bonds10

About (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108580401) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108580401
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OCC(C)C)c2)C1c1cccc(OC)c1OC
InChIInChI=1S/C26H31NO7/c1-16(2)15-34-18-9-6-8-17(14-18)23(28)21-22(27(12-13-31-3)26(30)24(21)29)19-10-7-11-20(32-4)25(19)33-5/h6-11,14,16,22,28H,12-13,15H2,1-5H3/b23-21+
InChIKeyWAFYGTPKQILSKP-XTQSDGFTSA-N
XLogP3.81
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580420
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108596713
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588727
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108696924
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 18811540
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98379273
(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 44866231
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612534
(4E)-5-(2,3-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580448
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108650522
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580425
(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)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108580401) is (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OCC(C)C)c2)C1c1cccc(OC)c1OC.
What is the InChIKey of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is WAFYGTPKQILSKP-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H31NO7/c1-16(2)15-34-18-9-6-8-17(14-18)23(28)21-22(27(12-13-31-3)26(30)24(21)29)19-10-7-11-20(32-4)25(19)33-5/h6-11,14,16,22,28H,12-13,15H2,1-5H3/b23-21+.
What are the key properties of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 469.53 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).