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

C28H35NO6 — CID 108621538

IUPAC(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)cc2OCC)C1c1cccc(OC(C)C)c1
InChIInChI=1S/C28H35NO6/c1-6-9-15-29-25(19-11-10-12-21(16-19)35-18(4)5)24(27(31)28(29)32)26(30)22-14-13-20(33-7-2)17-23(22)34-8-3/h10-14,16-18,25,30H,6-9,15H2,1-5H3/b26-24-
InChIKeyGQYGXRGAMZYHIL-LCUIJRPUSA-N
MW481.59 g/mol
LogP5.49
Rot. Bonds11

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

(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108621538) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108621538
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)cc2OCC)C1c1cccc(OC(C)C)c1
InChIInChI=1S/C28H35NO6/c1-6-9-15-29-25(19-11-10-12-21(16-19)35-18(4)5)24(27(31)28(29)32)26(30)22-14-13-20(33-7-2)17-23(22)34-8-3/h10-14,16-18,25,30H,6-9,15H2,1-5H3/b26-24-
InChIKeyGQYGXRGAMZYHIL-LCUIJRPUSA-N
XLogP5.49
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.49
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-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691710
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721487
(4E)-1-butyl-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621576
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721313
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617672
(4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621529
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671216
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620088
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108636839
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621261
[3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696764
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635014

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108621538) is (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)cc2OCC)C1c1cccc(OC(C)C)c1.
What is the InChIKey of (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GQYGXRGAMZYHIL-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H35NO6/c1-6-9-15-29-25(19-11-10-12-21(16-19)35-18(4)5)24(27(31)28(29)32)26(30)22-14-13-20(33-7-2)17-23(22)34-8-3/h10-14,16-18,25,30H,6-9,15H2,1-5H3/b26-24-.
What are the key properties of (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 481.59 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).