(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C23H27NO6 — CID 108657825

IUPAC(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccc(C)o2)cc1
InChIInChI=1S/C23H27NO6/c1-5-28-17-9-7-16(8-10-17)21(25)19-20(18-11-6-15(4)30-18)24(23(27)22(19)26)12-13-29-14(2)3/h6-11,14,20,25H,5,12-13H2,1-4H3/b21-19-
InChIKeyZUNJGMNGADVRMQ-VZCXRCSSSA-N
MW413.47 g/mol
LogP3.83
Rot. Bonds8

About (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108657825) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108657825
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccc(C)o2)cc1
InChIInChI=1S/C23H27NO6/c1-5-28-17-9-7-16(8-10-17)21(25)19-20(18-11-6-15(4)30-18)24(23(27)22(19)26)12-13-29-14(2)3/h6-11,14,20,25H,5,12-13H2,1-4H3/b21-19-
InChIKeyZUNJGMNGADVRMQ-VZCXRCSSSA-N
XLogP3.83
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.83
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

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108657823
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 25399821
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108660856
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108661560
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657701
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108647026
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108594778
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108594719
3-[(2S)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7460597
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660424
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657708
(4Z)-1-(3,5-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658173

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108657825) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC(C)C)C2c2ccc(C)o2)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is ZUNJGMNGADVRMQ-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H27NO6/c1-5-28-17-9-7-16(8-10-17)21(25)19-20(18-11-6-15(4)30-18)24(23(27)22(19)26)12-13-29-14(2)3/h6-11,14,20,25H,5,12-13H2,1-4H3/b21-19-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 413.47 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108657825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).