(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C27H26N2O5 — CID 6020421

IUPAC(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(OC)cc2)cc1C
InChIInChI=1S/C27H26N2O5/c1-4-34-22-12-9-20(14-17(22)2)25(30)23-24(19-7-10-21(33-3)11-8-19)29(27(32)26(23)31)16-18-6-5-13-28-15-18/h5-15,24,30H,4,16H2,1-3H3/b25-23+
InChIKeySMRNRDSTZRSYJY-WJTDDFOZSA-N
MW458.51 g/mol
LogP4.42
Rot. Bonds7

About (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6020421) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6020421
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(OC)cc2)cc1C
InChIInChI=1S/C27H26N2O5/c1-4-34-22-12-9-20(14-17(22)2)25(30)23-24(19-7-10-21(33-3)11-8-19)29(27(32)26(23)31)16-18-6-5-13-28-15-18/h5-15,24,30H,4,16H2,1-3H3/b25-23+
InChIKeySMRNRDSTZRSYJY-WJTDDFOZSA-N
XLogP4.42
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6043450
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40995417
(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41312187
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108581498
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6260973
4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5062343
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689484
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3148722
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98316091
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108576615
(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5437459
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448875

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 6020421) is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(OC)cc2)cc1C.
What is the InChIKey of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is SMRNRDSTZRSYJY-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-4-34-22-12-9-20(14-17(22)2)25(30)23-24(19-7-10-21(33-3)11-8-19)29(27(32)26(23)31)16-18-6-5-13-28-15-18/h5-15,24,30H,4,16H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 458.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6020421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).