(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C25H21NO6 — CID 108581809

IUPAC(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C25H21NO6/c1-31-19-7-3-5-16(13-19)23(28)21-22(15-9-11-18(27)12-10-15)26(25(30)24(21)29)17-6-4-8-20(14-17)32-2/h3-14,22,27-28H,1-2H3/b23-21+
InChIKeySUNSVLWYCJJOBP-XTQSDGFTSA-N
MW431.44 g/mol
LogP4.04
Rot. Bonds5

About (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108581809) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108581809
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C25H21NO6/c1-31-19-7-3-5-16(13-19)23(28)21-22(15-9-11-18(27)12-10-15)26(25(30)24(21)29)17-6-4-8-20(14-17)32-2/h3-14,22,27-28H,1-2H3/b23-21+
InChIKeySUNSVLWYCJJOBP-XTQSDGFTSA-N
XLogP4.04
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
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-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616380
(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669149
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108668801
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108581791
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647460
methyl 3-[(3E)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665690
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582213
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1119659
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108649208
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670675
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647112
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632626

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108581809) is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(O)cc2)c1.
What is the InChIKey of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is SUNSVLWYCJJOBP-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21NO6/c1-31-19-7-3-5-16(13-19)23(28)21-22(15-9-11-18(27)12-10-15)26(25(30)24(21)29)17-6-4-8-20(14-17)32-2/h3-14,22,27-28H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 431.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).