(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

C26H23ClN2O6 — CID 108592907

IUPAC(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccncc2)c(OC)cc1Cl
InChIInChI=1S/C26H23ClN2O6/c1-33-19-7-5-4-6-16(19)14-29-23(15-8-10-28-11-9-15)22(25(31)26(29)32)24(30)17-12-21(35-3)18(27)13-20(17)34-2/h4-13,23,30H,14H2,1-3H3/b24-22+
InChIKeyOMQFVJSRPHUCFQ-ZNTNEXAZSA-N
MW494.93 g/mol
LogP4.38
Rot. Bonds7

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108592907) has the molecular formula C26H23ClN2O6 and a molecular weight of 494.93 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108592907
Molecular FormulaC26H23ClN2O6
Molecular Weight494.93 g/mol
Exact Mass494.12
IUPAC Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccncc2)c(OC)cc1Cl
InChIInChI=1S/C26H23ClN2O6/c1-33-19-7-5-4-6-16(19)14-29-23(15-8-10-28-11-9-15)22(25(31)26(29)32)24(30)17-12-21(35-3)18(27)13-20(17)34-2/h4-13,23,30H,14H2,1-3H3/b24-22+
InChIKeyOMQFVJSRPHUCFQ-ZNTNEXAZSA-N
XLogP4.38
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597913
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592964
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600382
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108695375
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592904
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634720
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108642805
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600235
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597937
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108651661
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594363
(4E)-5-(4-chlorophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694696

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108592907) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccncc2)c(OC)cc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is OMQFVJSRPHUCFQ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H23ClN2O6/c1-33-19-7-5-4-6-16(19)14-29-23(15-8-10-28-11-9-15)22(25(31)26(29)32)24(30)17-12-21(35-3)18(27)13-20(17)34-2/h4-13,23,30H,14H2,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 494.93 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).