(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione

C24H27NO7 — CID 108664000

IUPAC(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2c(OC)cccc2OC)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C24H27NO7/c1-5-6-12-25-21(14-10-11-16(30-2)15(26)13-14)20(23(28)24(25)29)22(27)19-17(31-3)8-7-9-18(19)32-4/h7-11,13,21,26-27H,5-6,12H2,1-4H3/b22-20+
InChIKeyBJKNDVSBXOIYEZ-LSDHQDQOSA-N
MW441.48 g/mol
LogP3.64
Rot. Bonds8

About (4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108664000) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108664000
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2c(OC)cccc2OC)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C24H27NO7/c1-5-6-12-25-21(14-10-11-16(30-2)15(26)13-14)20(23(28)24(25)29)22(27)19-17(31-3)8-7-9-18(19)32-4/h7-11,13,21,26-27H,5-6,12H2,1-4H3/b22-20+
InChIKeyBJKNDVSBXOIYEZ-LSDHQDQOSA-N
XLogP3.64
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
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

(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108663985
(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664022
(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108664002
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664018
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108664129
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108664192
(4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108663957
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664109
(4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108664063
(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108664006
(4E)-5-(4-butoxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108595825
(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627889

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108664000) is (4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2c(OC)cccc2OC)C1c1ccc(OC)c(O)c1.
What is the InChIKey of (4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BJKNDVSBXOIYEZ-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H27NO7/c1-5-6-12-25-21(14-10-11-16(30-2)15(26)13-14)20(23(28)24(25)29)22(27)19-17(31-3)8-7-9-18(19)32-4/h7-11,13,21,26-27H,5-6,12H2,1-4H3/b22-20+.
What are the key properties of (4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 441.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108664000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).