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

C28H35NO6 — CID 108621433

IUPAC(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)(C)C)c2)C1c1cccc(OC(C)C)c1
InChIInChI=1S/C28H35NO6/c1-17(2)35-20-10-8-9-18(15-20)24-23(26(31)27(32)29(24)13-14-33-6)25(30)19-11-12-22(34-7)21(16-19)28(3,4)5/h8-12,15-17,24,30H,13-14H2,1-7H3/b25-23+
InChIKeyZHEWALWJVDCTRR-WJTDDFOZSA-N
MW481.59 g/mol
LogP4.85
Rot. Bonds8

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

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108621433) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108621433
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)(C)C)c2)C1c1cccc(OC(C)C)c1
InChIInChI=1S/C28H35NO6/c1-17(2)35-20-10-8-9-18(15-20)24-23(26(31)27(32)29(24)13-14-33-6)25(30)19-11-12-22(34-7)21(16-19)28(3,4)5/h8-12,15-17,24,30H,13-14H2,1-7H3/b25-23+
InChIKeyZHEWALWJVDCTRR-WJTDDFOZSA-N
XLogP4.85
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.85
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-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586722
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613549
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618330
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613074
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611903
[3-[(3E)-1-butyl-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663687
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621492
[3-[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611295
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602469
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108648746
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641096
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108596713

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108621433) is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C(C)(C)C)c2)C1c1cccc(OC(C)C)c1.
What is the InChIKey of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZHEWALWJVDCTRR-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H35NO6/c1-17(2)35-20-10-8-9-18(15-20)24-23(26(31)27(32)29(24)13-14-33-6)25(30)19-11-12-22(34-7)21(16-19)28(3,4)5/h8-12,15-17,24,30H,13-14H2,1-7H3/b25-23+.
What are the key properties of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 481.59 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).