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

C26H24N2O4 — CID 108629669

IUPAC(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(C)c2C)C1c1cccnc1
InChIInChI=1S/C26H24N2O4/c1-15-10-11-21(32-4)19(13-15)24(29)22-23(18-8-6-12-27-14-18)28(26(31)25(22)30)20-9-5-7-16(2)17(20)3/h5-14,23,29H,1-4H3/b24-22+
InChIKeyHAUHXPHPOAZGLV-ZNTNEXAZSA-N
MW428.49 g/mol
LogP4.64
Rot. Bonds4

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

(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108629669) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108629669
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(C)c2C)C1c1cccnc1
InChIInChI=1S/C26H24N2O4/c1-15-10-11-21(32-4)19(13-15)24(29)22-23(18-8-6-12-27-14-18)28(26(31)25(22)30)20-9-5-7-16(2)17(20)3/h5-14,23,29H,1-4H3/b24-22+
InChIKeyHAUHXPHPOAZGLV-ZNTNEXAZSA-N
XLogP4.64
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.64
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-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630222
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591321
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629670
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628800
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629552
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630249
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108578062
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629290
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630428
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630129
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591848
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629652

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108629669) is (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(C)c2C)C1c1cccnc1.
What is the InChIKey of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is HAUHXPHPOAZGLV-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-15-10-11-21(32-4)19(13-15)24(29)22-23(18-8-6-12-27-14-18)28(26(31)25(22)30)20-9-5-7-16(2)17(20)3/h5-14,23,29H,1-4H3/b24-22+.
What are the key properties of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 428.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108629669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).