(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C28H28N2O4 — CID 108651533

IUPAC(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2C)cc1C
InChIInChI=1S/C28H28N2O4/c1-4-15-34-23-13-12-20(16-19(23)3)26(31)24-25(22-11-6-5-9-18(22)2)30(28(33)27(24)32)17-21-10-7-8-14-29-21/h5-14,16,25,31H,4,15,17H2,1-3H3/b26-24+
InChIKeyOIFJZLYZSGSRRA-SHHOIMCASA-N
MW456.54 g/mol
LogP5.11
Rot. Bonds7

About (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108651533) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108651533
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2C)cc1C
InChIInChI=1S/C28H28N2O4/c1-4-15-34-23-13-12-20(16-19(23)3)26(31)24-25(22-11-6-5-9-18(22)2)30(28(33)27(24)32)17-21-10-7-8-14-29-21/h5-14,16,25,31H,4,15,17H2,1-3H3/b26-24+
InChIKeyOIFJZLYZSGSRRA-SHHOIMCASA-N
XLogP5.11
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623721
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108647898
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702462
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108650402
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651493
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579774
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108647895
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645316
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645321
(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651472
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108712276
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578567

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108651533) is (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccccc2C)cc1C.
What is the InChIKey of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is OIFJZLYZSGSRRA-SHHOIMCASA-N. The full InChI is InChI=1S/C28H28N2O4/c1-4-15-34-23-13-12-20(16-19(23)3)26(31)24-25(22-11-6-5-9-18(22)2)30(28(33)27(24)32)17-21-10-7-8-14-29-21/h5-14,16,25,31H,4,15,17H2,1-3H3/b26-24+.
What are the key properties of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 456.54 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).