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

C23H23ClN2O4 — CID 108631095

IUPAC(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2cccnc2)c1
InChIInChI=1S/C23H23ClN2O4/c1-30-16-9-10-18(24)17(12-16)21(27)19-20(14-6-5-11-25-13-14)26(23(29)22(19)28)15-7-3-2-4-8-15/h5-6,9-13,15,20,27H,2-4,7-8H2,1H3/b21-19+
InChIKeyQTXPJSWMUXRYID-XUTLUUPISA-N
MW426.90 g/mol
LogP4.50
Rot. Bonds4

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108631095) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108631095
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2cccnc2)c1
InChIInChI=1S/C23H23ClN2O4/c1-30-16-9-10-18(24)17(12-16)21(27)19-20(14-6-5-11-25-13-14)26(23(29)22(19)28)15-7-3-2-4-8-15/h5-6,9-13,15,20,27H,2-4,7-8H2,1H3/b21-19+
InChIKeyQTXPJSWMUXRYID-XUTLUUPISA-N
XLogP4.50
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.50
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)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631058
(4E)-1-cyclopentyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631803
ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692519
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631729
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628295
(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634562
(4E)-1-cyclohexyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613533
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630707
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657055
(4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631371
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631769
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629670

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108631095) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2cccnc2)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is QTXPJSWMUXRYID-XUTLUUPISA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-30-16-9-10-18(24)17(12-16)21(27)19-20(14-6-5-11-25-13-14)26(23(29)22(19)28)15-7-3-2-4-8-15/h5-6,9-13,15,20,27H,2-4,7-8H2,1H3/b21-19+.
What are the key properties of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 426.90 g/mol, XLogP of 4.50, 4 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]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108631095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).