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

C26H24N2O3 — CID 108629553

IUPAC(4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2cccnc2)cc1
InChIInChI=1S/C26H24N2O3/c1-4-18-9-11-19(12-10-18)24(29)22-23(20-6-5-13-27-15-20)28(26(31)25(22)30)21-14-16(2)7-8-17(21)3/h5-15,23,29H,4H2,1-3H3/b24-22+
InChIKeyATBDDCUCGRWBJP-ZNTNEXAZSA-N
MW412.49 g/mol
LogP4.89
Rot. Bonds4

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

(4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108629553) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108629553
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2cccnc2)cc1
InChIInChI=1S/C26H24N2O3/c1-4-18-9-11-19(12-10-18)24(29)22-23(20-6-5-13-27-15-20)28(26(31)25(22)30)21-14-16(2)7-8-17(21)3/h5-15,23,29H,4H2,1-3H3/b24-22+
InChIKeyATBDDCUCGRWBJP-ZNTNEXAZSA-N
XLogP4.89
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.89
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

(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629568
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629593
(4E)-1-(2,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629543
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629547
(4E)-4-[hydroxy(phenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630405
(4Z)-1-(4-ethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629225
(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630184
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629557
(4Z)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658671
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590736
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591710
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108629553) is (4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2cccnc2)cc1.
What is the InChIKey of (4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ATBDDCUCGRWBJP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-4-18-9-11-19(12-10-18)24(29)22-23(20-6-5-13-27-15-20)28(26(31)25(22)30)21-14-16(2)7-8-17(21)3/h5-15,23,29H,4H2,1-3H3/b24-22+.
What are the key properties of (4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 412.49 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108629553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).