(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C25H28N2O4 — CID 108627543

IUPAC(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1ccccn1
InChIInChI=1S/C25H28N2O4/c1-15-13-16(2)24(31-3)18(14-15)22(28)20-21(19-11-7-8-12-26-19)27(25(30)23(20)29)17-9-5-4-6-10-17/h7-8,11-14,17,21,28H,4-6,9-10H2,1-3H3/b22-20+
InChIKeyVWZZOQJQSCMBDZ-LSDHQDQOSA-N
MW420.51 g/mol
LogP4.46
Rot. Bonds4

About (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108627543) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108627543
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1ccccn1
InChIInChI=1S/C25H28N2O4/c1-15-13-16(2)24(31-3)18(14-15)22(28)20-21(19-11-7-8-12-26-19)27(25(30)23(20)29)17-9-5-4-6-10-17/h7-8,11-14,17,21,28H,4-6,9-10H2,1-3H3/b22-20+
InChIKeyVWZZOQJQSCMBDZ-LSDHQDQOSA-N
XLogP4.46
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.46
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-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627552
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648098
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617360
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628295
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626426
(4E)-1-cyclopentyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660925
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627531
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589864
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624863
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627534
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627557
(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589256

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108627543) is (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(C2CCCCC2)C1c1ccccn1.
What is the InChIKey of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is VWZZOQJQSCMBDZ-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-15-13-16(2)24(31-3)18(14-15)22(28)20-21(19-11-7-8-12-26-19)27(25(30)23(20)29)17-9-5-4-6-10-17/h7-8,11-14,17,21,28H,4-6,9-10H2,1-3H3/b22-20+.
What are the key properties of (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 420.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108627543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).