(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C26H31NO7 — CID 108580420

IUPAC(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)C)c2)C1c1cccc(OC)c1OC
InChIInChI=1S/C26H31NO7/c1-15(2)18-14-16(10-11-19(18)32-4)23(28)21-22(27(12-13-31-3)26(30)24(21)29)17-8-7-9-20(33-5)25(17)34-6/h7-11,14-15,22,28H,12-13H2,1-6H3/b23-21+
InChIKeyBNTNDQVQZKKICJ-XTQSDGFTSA-N
MW469.53 g/mol
LogP3.90
Rot. Bonds9

About (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108580420) 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-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108580420
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)C)c2)C1c1cccc(OC)c1OC
InChIInChI=1S/C26H31NO7/c1-15(2)18-14-16(10-11-19(18)32-4)23(28)21-22(27(12-13-31-3)26(30)24(21)29)17-8-7-9-20(33-5)25(17)34-6/h7-11,14-15,22,28H,12-13H2,1-6H3/b23-21+
InChIKeyBNTNDQVQZKKICJ-XTQSDGFTSA-N
XLogP3.90
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.90
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)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614604
(4E)-5-(2,3-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580448
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597499
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614196
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580401
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580425
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625050
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580388
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 18811540
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420560
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614166
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614090

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108580420) is (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)C)c2)C1c1cccc(OC)c1OC.
What is the InChIKey of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is BNTNDQVQZKKICJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H31NO7/c1-15(2)18-14-16(10-11-19(18)32-4)23(28)21-22(27(12-13-31-3)26(30)24(21)29)17-8-7-9-20(33-5)25(17)34-6/h7-11,14-15,22,28H,12-13H2,1-6H3/b23-21+.
What are the key properties of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 469.53 g/mol, XLogP of 3.90, 9 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-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).