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

C26H31NO5 — CID 108586562

IUPAC(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C26H31NO5/c1-5-18-10-12-19(13-11-18)24(28)22-23(20-8-6-9-21(16-20)32-17(2)3)27(14-7-15-31-4)26(30)25(22)29/h6,8-13,16-17,23,28H,5,7,14-15H2,1-4H3/b24-22-
InChIKeyJGHNEPSBJPTXIB-GYHWCHFESA-N
MW437.54 g/mol
LogP4.49
Rot. Bonds9

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

(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108586562) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108586562
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2cccc(OC(C)C)c2)cc1
InChIInChI=1S/C26H31NO5/c1-5-18-10-12-19(13-11-18)24(28)22-23(20-8-6-9-21(16-20)32-17(2)3)27(14-7-15-31-4)26(30)25(22)29/h6,8-13,16-17,23,28H,5,7,14-15H2,1-4H3/b24-22-
InChIKeyJGHNEPSBJPTXIB-GYHWCHFESA-N
XLogP4.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586596
[3-[(3Z)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611250
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586589
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586573
[3-[(3Z)-1-butyl-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663701
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621546
[3-[(3E)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611265
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612535
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613074
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6997030
(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 27795039
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612543

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108586562) is (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2cccc(OC(C)C)c2)cc1.
What is the InChIKey of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JGHNEPSBJPTXIB-GYHWCHFESA-N. The full InChI is InChI=1S/C26H31NO5/c1-5-18-10-12-19(13-11-18)24(28)22-23(20-8-6-9-21(16-20)32-17(2)3)27(14-7-15-31-4)26(30)25(22)29/h6,8-13,16-17,23,28H,5,7,14-15H2,1-4H3/b24-22-.
What are the key properties of (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108586562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).