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

C26H24N2O3 — CID 108632957

IUPAC(4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccncc2)c1
InChIInChI=1S/C26H24N2O3/c1-15-5-6-17(3)21(13-15)24(29)22-23(19-9-11-27-12-10-19)28(26(31)25(22)30)20-8-7-16(2)18(4)14-20/h5-14,23,29H,1-4H3/b24-22+
InChIKeyCOOCIGKNTLJTBW-ZNTNEXAZSA-N
MW412.49 g/mol
LogP4.94
Rot. Bonds3

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

(4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108632957) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108632957
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccncc2)c1
InChIInChI=1S/C26H24N2O3/c1-15-5-6-17(3)21(13-15)24(29)22-23(19-9-11-27-12-10-19)28(26(31)25(22)30)20-8-7-16(2)18(4)14-20/h5-14,23,29H,1-4H3/b24-22+
InChIKeyCOOCIGKNTLJTBW-ZNTNEXAZSA-N
XLogP4.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 108633827
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673653
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632642
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593122
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632951
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632971
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632958
[3-[(3E)-1-(3,4-dimethylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688318
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633338
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616537
(4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671479
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579152

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108632957) is (4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccncc2)c1.
What is the InChIKey of (4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is COOCIGKNTLJTBW-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-15-5-6-17(3)21(13-15)24(29)22-23(19-9-11-27-12-10-19)28(26(31)25(22)30)20-8-7-16(2)18(4)14-20/h5-14,23,29H,1-4H3/b24-22+.
What are the key properties of (4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 412.49 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108632957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).