(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C26H23ClN2O5 — CID 108651661

IUPAC(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccccc2C)cc1Cl
InChIInChI=1S/C26H23ClN2O5/c1-15-6-4-5-7-17(15)23-22(24(30)18-12-19(27)21(34-3)13-20(18)33-2)25(31)26(32)29(23)14-16-8-10-28-11-9-16/h4-13,23,30H,14H2,1-3H3/b24-22+
InChIKeyNUBKBNJRTZRBLL-ZNTNEXAZSA-N
MW478.93 g/mol
LogP4.68
Rot. Bonds6

About (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108651661) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108651661
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccccc2C)cc1Cl
InChIInChI=1S/C26H23ClN2O5/c1-15-6-4-5-7-17(15)23-22(24(30)18-12-19(27)21(34-3)13-20(18)33-2)25(31)26(32)29(23)14-16-8-10-28-11-9-16/h4-13,23,30H,14H2,1-3H3/b24-22+
InChIKeyNUBKBNJRTZRBLL-ZNTNEXAZSA-N
XLogP4.68
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.68
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-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108651692
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108651658
(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-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579947
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592907
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108651604
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579876
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108651550
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578521
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-2-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108627516
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645431

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108651661) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccccc2C)cc1Cl.
What is the InChIKey of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is NUBKBNJRTZRBLL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-15-6-4-5-7-17(15)23-22(24(30)18-12-19(27)21(34-3)13-20(18)33-2)25(31)26(32)29(23)14-16-8-10-28-11-9-16/h4-13,23,30H,14H2,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 478.93 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).