(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C26H25NO7S — CID 108691340

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2Cc2cccs2)ccc1O
InChIInChI=1S/C26H25NO7S/c1-4-34-20-13-15(10-11-17(20)28)23-22(24(29)21-18(32-2)8-5-9-19(21)33-3)25(30)26(31)27(23)14-16-7-6-12-35-16/h5-13,23,28-29H,4,14H2,1-3H3/b24-22+
InChIKeyRBJQLSVWLJLOED-ZNTNEXAZSA-N
MW495.55 g/mol
LogP4.49
Rot. Bonds8

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108691340) has the molecular formula C26H25NO7S and a molecular weight of 495.55 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108691340
Molecular FormulaC26H25NO7S
Molecular Weight495.55 g/mol
Exact Mass495.14
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2Cc2cccs2)ccc1O
InChIInChI=1S/C26H25NO7S/c1-4-34-20-13-15(10-11-17(20)28)23-22(24(29)21-18(32-2)8-5-9-19(21)33-3)25(30)26(31)27(23)14-16-7-6-12-35-16/h5-13,23,28-29H,4,14H2,1-3H3/b24-22+
InChIKeyRBJQLSVWLJLOED-ZNTNEXAZSA-N
XLogP4.49
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108691343
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646878
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701759
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108689968
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715571
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575314
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715587
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715605
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715589
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715590
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575300
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108689940

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108691340) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2Cc2cccs2)ccc1O.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is RBJQLSVWLJLOED-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H25NO7S/c1-4-34-20-13-15(10-11-17(20)28)23-22(24(29)21-18(32-2)8-5-9-19(21)33-3)25(30)26(31)27(23)14-16-7-6-12-35-16/h5-13,23,28-29H,4,14H2,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 495.55 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108691340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).