3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione

C23H25NO4 — CID 57040201

IUPAC3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)C1=C(c1cc(C)oc1C)C(C)C
InChIInChI=1S/C23H25NO4/c1-12(2)19(18-11-14(5)28-15(18)6)21-20(13(3)4)22(26)24(23(21)27)16-7-9-17(25)10-8-16/h7-12,25H,1-6H3
InChIKeyWEJWKQHSXFVOPE-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.92
Rot. Bonds3

About 3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione

3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione (PubChem CID 57040201) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione
PubChem CID57040201
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)C1=C(c1cc(C)oc1C)C(C)C
InChIInChI=1S/C23H25NO4/c1-12(2)19(18-11-14(5)28-15(18)6)21-20(13(3)4)22(26)24(23(21)27)16-7-9-17(25)10-8-16/h7-12,25H,1-6H3
InChIKeyWEJWKQHSXFVOPE-UHFFFAOYSA-N
XLogP4.92
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione?
The IUPAC name of 3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione (CID 57040201) is 3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione?
The canonical SMILES for 3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione is CC(C)=C1C(=O)N(c2ccc(O)cc2)C(=O)C1=C(c1cc(C)oc1C)C(C)C.
What is the InChIKey of 3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione?
The InChIKey is WEJWKQHSXFVOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-12(2)19(18-11-14(5)28-15(18)6)21-20(13(3)4)22(26)24(23(21)27)16-7-9-17(25)10-8-16/h7-12,25H,1-6H3.
What are the key properties of 3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione?
3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione has a molecular weight of 379.46 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylfuran-3-yl)-2-methylpropylidene]-1-(4-hydroxyphenyl)-4-propan-2-ylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 57040201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).