4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C22H23NO5 — CID 4633245

IUPAC4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC3CCCO3)C2c2ccc(C)o2)cc1
InChIInChI=1S/C22H23NO5/c1-13-5-8-15(9-6-13)20(24)18-19(17-10-7-14(2)28-17)23(22(26)21(18)25)12-16-4-3-11-27-16/h5-10,16,19,24H,3-4,11-12H2,1-2H3
InChIKeyWFPHZHKCGICHLO-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.50
Rot. Bonds4

About 4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4633245) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4633245
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC3CCCO3)C2c2ccc(C)o2)cc1
InChIInChI=1S/C22H23NO5/c1-13-5-8-15(9-6-13)20(24)18-19(17-10-7-14(2)28-17)23(22(26)21(18)25)12-16-4-3-11-27-16/h5-10,16,19,24H,3-4,11-12H2,1-2H3
InChIKeyWFPHZHKCGICHLO-UHFFFAOYSA-N
XLogP3.50
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6170298
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108659812
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125650
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-phenylpyrrolidine-2,3-dione
CID 1125647
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108659841
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108659854
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125709
(5R)-5-(2-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125670
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125655
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3380422
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6169091
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6070161

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 4633245) is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CC3CCCO3)C2c2ccc(C)o2)cc1.
What is the InChIKey of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is WFPHZHKCGICHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13-5-8-15(9-6-13)20(24)18-19(17-10-7-14(2)28-17)23(22(26)21(18)25)12-16-4-3-11-27-16/h5-10,16,19,24H,3-4,11-12H2,1-2H3.
What are the key properties of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 381.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4633245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).