(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C26H25NO6 — CID 108658664

IUPAC(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccc(C)o2)c1
InChIInChI=1S/C26H25NO6/c1-14-6-7-15(2)19(12-14)27-23(21-10-8-16(3)33-21)22(25(29)26(27)30)24(28)18-13-17(31-4)9-11-20(18)32-5/h6-13,23,28H,1-5H3/b24-22+
InChIKeyJCTWZVDJCGARJM-ZNTNEXAZSA-N
MW447.49 g/mol
LogP4.85
Rot. Bonds5

About (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108658664) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108658664
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccc(C)o2)c1
InChIInChI=1S/C26H25NO6/c1-14-6-7-15(2)19(12-14)27-23(21-10-8-16(3)33-21)22(25(29)26(27)30)24(28)18-13-17(31-4)9-11-20(18)32-5/h6-13,23,28H,1-5H3/b24-22+
InChIKeyJCTWZVDJCGARJM-ZNTNEXAZSA-N
XLogP4.85
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.85
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

(4E)-1-(2,5-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658731
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638685
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609476
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659544
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658681
(4Z)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659340
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609425
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108608954
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659547
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655388
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609563
(4Z)-1-(2,5-difluorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659775

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108658664) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccc(C)o2)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is JCTWZVDJCGARJM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H25NO6/c1-14-6-7-15(2)19(12-14)27-23(21-10-8-16(3)33-21)22(25(29)26(27)30)24(28)18-13-17(31-4)9-11-20(18)32-5/h6-13,23,28H,1-5H3/b24-22+.
What are the key properties of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 447.49 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108658664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).