(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C31H25ClN2O4 — CID 108590000

IUPAC(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C2c2ccccn2)cc1Cl
InChIInChI=1S/C31H25ClN2O4/c1-19-11-13-23(17-24(19)32)34-28(25-10-6-7-15-33-25)27(30(36)31(34)37)29(35)22-12-14-26(20(2)16-22)38-18-21-8-4-3-5-9-21/h3-17,28,35H,18H2,1-2H3/b29-27+
InChIKeyQREXZFOATLAIES-ORIPQNMZSA-N
MW525.00 g/mol
LogP6.56
Rot. Bonds6

About (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590000) has the molecular formula C31H25ClN2O4 and a molecular weight of 525.00 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108590000
Molecular FormulaC31H25ClN2O4
Molecular Weight525.00 g/mol
Exact Mass524.15
IUPAC Name(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C2c2ccccn2)cc1Cl
InChIInChI=1S/C31H25ClN2O4/c1-19-11-13-23(17-24(19)32)34-28(25-10-6-7-15-33-25)27(30(36)31(34)37)29(35)22-12-14-26(20(2)16-22)38-18-21-8-4-3-5-9-21/h3-17,28,35H,18H2,1-2H3/b29-27+
InChIKeyQREXZFOATLAIES-ORIPQNMZSA-N
XLogP6.56
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 56.56
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'}

Analyze (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-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

(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626910
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108667954
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589479
(4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108655180
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589954
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669085
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681760
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626649
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626210
(4E)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626386
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626474
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628071

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590000) is (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C2c2ccccn2)cc1Cl.
What is the InChIKey of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is QREXZFOATLAIES-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H25ClN2O4/c1-19-11-13-23(17-24(19)32)34-28(25-10-6-7-15-33-25)27(30(36)31(34)37)29(35)22-12-14-26(20(2)16-22)38-18-21-8-4-3-5-9-21/h3-17,28,35H,18H2,1-2H3/b29-27+.
What are the key properties of (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 525.00 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).