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

C24H26N2O5 — CID 108631058

IUPAC(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2cccnc2)c1
InChIInChI=1S/C24H26N2O5/c1-30-17-10-11-19(31-2)18(13-17)22(27)20-21(15-7-6-12-25-14-15)26(24(29)23(20)28)16-8-4-3-5-9-16/h6-7,10-14,16,21,27H,3-5,8-9H2,1-2H3/b22-20+
InChIKeySNUCZJKQAYJWSD-LSDHQDQOSA-N
MW422.48 g/mol
LogP3.85
Rot. Bonds5

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

(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631058) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631058
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2cccnc2)c1
InChIInChI=1S/C24H26N2O5/c1-30-17-10-11-19(31-2)18(13-17)22(27)20-21(15-7-6-12-25-14-15)26(24(29)23(20)28)16-8-4-3-5-9-16/h6-7,10-14,16,21,27H,3-5,8-9H2,1-2H3/b22-20+
InChIKeySNUCZJKQAYJWSD-LSDHQDQOSA-N
XLogP3.85
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.85
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]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631095
(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634562
(4E)-1-cyclopentyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631803
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631729
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108630908
(4Z)-1-cyclohexyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634544
(4Z)-1-cyclohexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631083
(4E)-1-cyclopentyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108646050
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628938
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635226
ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692519
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640827

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631058) is (4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2cccnc2)c1.
What is the InChIKey of (4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is SNUCZJKQAYJWSD-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-30-17-10-11-19(31-2)18(13-17)22(27)20-21(15-7-6-12-25-14-15)26(24(29)23(20)28)16-8-4-3-5-9-16/h6-7,10-14,16,21,27H,3-5,8-9H2,1-2H3/b22-20+.
What are the key properties of (4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 422.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).