(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione

C28H22N2O5 — CID 108591695

IUPAC(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2cccnc2)c(OC)c1
InChIInChI=1S/C28H22N2O5/c1-34-19-12-13-21(23(15-19)35-2)26(31)24-25(18-9-6-14-29-16-18)30(28(33)27(24)32)22-11-5-8-17-7-3-4-10-20(17)22/h3-16,25,31H,1-2H3/b26-24+
InChIKeyZZFGTUDGMQWAAY-SHHOIMCASA-N
MW466.49 g/mol
LogP4.88
Rot. Bonds5

About (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591695) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108591695
Molecular FormulaC28H22N2O5
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Name(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2cccnc2)c(OC)c1
InChIInChI=1S/C28H22N2O5/c1-34-19-12-13-21(23(15-19)35-2)26(31)24-25(18-9-6-14-29-16-18)30(28(33)27(24)32)22-11-5-8-17-7-3-4-10-20(17)22/h3-16,25,31H,1-2H3/b26-24+
InChIKeyZZFGTUDGMQWAAY-SHHOIMCASA-N
XLogP4.88
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.88
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)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591726
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628442
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630249
(4Z)-1-(2,4-difluorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630510
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633563
(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98356928
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591693
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591710
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592651
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711976
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577688
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628423

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591695) is (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc4ccccc34)C2c2cccnc2)c(OC)c1.
What is the InChIKey of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ZZFGTUDGMQWAAY-SHHOIMCASA-N. The full InChI is InChI=1S/C28H22N2O5/c1-34-19-12-13-21(23(15-19)35-2)26(31)24-25(18-9-6-14-29-16-18)30(28(33)27(24)32)22-11-5-8-17-7-3-4-10-20(17)22/h3-16,25,31H,1-2H3/b26-24+.
What are the key properties of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 466.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).