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

C25H21ClN2O4 — CID 108651692

IUPAC(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccccc2C)c1
InChIInChI=1S/C25H21ClN2O4/c1-15-5-3-4-6-18(15)22-21(23(29)19-13-17(32-2)7-8-20(19)26)24(30)25(31)28(22)14-16-9-11-27-12-10-16/h3-13,22,29H,14H2,1-2H3/b23-21+
InChIKeyBKUGRQPGYAMWSK-XTQSDGFTSA-N
MW448.91 g/mol
LogP4.67
Rot. Bonds5

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108651692) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108651692
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccccc2C)c1
InChIInChI=1S/C25H21ClN2O4/c1-15-5-3-4-6-18(15)22-21(23(29)19-13-17(32-2)7-8-20(19)26)24(30)25(31)28(22)14-16-9-11-27-12-10-16/h3-13,22,29H,14H2,1-2H3/b23-21+
InChIKeyBKUGRQPGYAMWSK-XTQSDGFTSA-N
XLogP4.67
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.67
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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108651661
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108651658
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108604388
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645431
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579876
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651476
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108691079
(4E)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651472
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594115
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108694129
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634954
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108642937

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108651692) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccccc2C)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is BKUGRQPGYAMWSK-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15-5-3-4-6-18(15)22-21(23(29)19-13-17(32-2)7-8-20(19)26)24(30)25(31)28(22)14-16-9-11-27-12-10-16/h3-13,22,29H,14H2,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 448.91 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).