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

C26H23NO6 — CID 3395239

IUPAC1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(O)c(OC)c2)c1
InChIInChI=1S/C26H23NO6/c1-32-19-10-6-9-18(13-19)24(29)22-23(17-11-12-20(28)21(14-17)33-2)27(26(31)25(22)30)15-16-7-4-3-5-8-16/h3-14,23,28-29H,15H2,1-2H3
InChIKeyGEAFRUKPEVORLA-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.03
Rot. Bonds6

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

1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3395239) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is 1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3395239
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(O)c(OC)c2)c1
InChIInChI=1S/C26H23NO6/c1-32-19-10-6-9-18(13-19)24(29)22-23(17-11-12-20(28)21(14-17)33-2)27(26(31)25(22)30)15-16-7-4-3-5-8-16/h3-14,23,28-29H,15H2,1-2H3
InChIKeyGEAFRUKPEVORLA-UHFFFAOYSA-N
XLogP4.03
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.03
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

1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3378055
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169825
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108716617
1-benzyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3396852
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108716655
1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3401767
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3336364
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3141383
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108701297
(4Z)-1-benzyl-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5290910
1-benzyl-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 5207950
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6142292

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 3395239) is 1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccccc3)C2c2ccc(O)c(OC)c2)c1.
What is the InChIKey of 1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is GEAFRUKPEVORLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c1-32-19-10-6-9-18(13-19)24(29)22-23(17-11-12-20(28)21(14-17)33-2)27(26(31)25(22)30)15-16-7-4-3-5-8-16/h3-14,23,28-29H,15H2,1-2H3.
What are the key properties of 1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 445.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3395239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).