4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C23H26N2O5 — CID 647021

IUPAC4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1
InChIInChI=1S/C23H26N2O5/c1-15-5-6-16(2)17(14-15)21(26)19-20(18-4-3-11-30-18)25(23(28)22(19)27)8-7-24-9-12-29-13-10-24/h3-6,11,14,20,26H,7-10,12-13H2,1-2H3
InChIKeyWODSRXGWUPATGT-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.65
Rot. Bonds5

About 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 647021) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID647021
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1
InChIInChI=1S/C23H26N2O5/c1-15-5-6-16(2)17(14-15)21(26)19-20(18-4-3-11-30-18)25(23(28)22(19)27)8-7-24-9-12-29-13-10-24/h3-6,11,14,20,26H,7-10,12-13H2,1-2H3
InChIKeyWODSRXGWUPATGT-UHFFFAOYSA-N
XLogP2.65
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.65
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

(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1082545
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 6964477
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 3153256
(4E,5S)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5447569
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1155066
(4E,5R)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98356103
3-[(2R)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium
CID 7401083
(4E,5R)-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98387442
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6123260
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1296016
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6123125
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1287429

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 647021) is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)C2c2ccco2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is WODSRXGWUPATGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15-5-6-16(2)17(14-15)21(26)19-20(18-4-3-11-30-18)25(23(28)22(19)27)8-7-24-9-12-29-13-10-24/h3-6,11,14,20,26H,7-10,12-13H2,1-2H3.
What are the key properties of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 410.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 647021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).