(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C26H31NO6 — CID 108621005

IUPAC(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1ccccc1OC(C)C
InChIInChI=1S/C26H31NO6/c1-6-7-14-27-23(18-10-8-9-11-21(18)33-16(2)3)22(25(29)26(27)30)24(28)19-15-17(31-4)12-13-20(19)32-5/h8-13,15-16,23,28H,6-7,14H2,1-5H3/b24-22+
InChIKeyJYRBHOKZORWHRZ-ZNTNEXAZSA-N
MW453.54 g/mol
LogP4.71
Rot. Bonds9

About (4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108621005) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108621005
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1ccccc1OC(C)C
InChIInChI=1S/C26H31NO6/c1-6-7-14-27-23(18-10-8-9-11-21(18)33-16(2)3)22(25(29)26(27)30)24(28)19-15-17(31-4)12-13-20(19)32-5/h8-13,15-16,23,28H,6-7,14H2,1-5H3/b24-22+
InChIKeyJYRBHOKZORWHRZ-ZNTNEXAZSA-N
XLogP4.71
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585907
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108620955
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585967
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652177
(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643859
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108580074
(4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621031
(4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621038
(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635635
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108613928
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586361
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652274

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108621005) is (4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OC)ccc2OC)C1c1ccccc1OC(C)C.
What is the InChIKey of (4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JYRBHOKZORWHRZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H31NO6/c1-6-7-14-27-23(18-10-8-9-11-21(18)33-16(2)3)22(25(29)26(27)30)24(28)19-15-17(31-4)12-13-20(19)32-5/h8-13,15-16,23,28H,6-7,14H2,1-5H3/b24-22+.
What are the key properties of (4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 453.54 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).