(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C23H19NO5S — CID 146023718

IUPAC(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2O)c1
InChIInChI=1S/C23H19NO5S/c1-29-15-7-4-6-14(12-15)21(26)19-20(17-9-2-3-10-18(17)25)24(23(28)22(19)27)13-16-8-5-11-30-16/h2-12,20,25-26H,13H2,1H3/b21-19+
InChIKeyIRTJPJXNMXUQMB-XUTLUUPISA-N
MW421.47 g/mol
LogP4.08
Rot. Bonds5

About (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 146023718) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID146023718
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC Name(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2O)c1
InChIInChI=1S/C23H19NO5S/c1-29-15-7-4-6-14(12-15)21(26)19-20(17-9-2-3-10-18(17)25)24(23(28)22(19)27)13-16-8-5-11-30-16/h2-12,20,25-26H,13H2,1H3/b21-19+
InChIKeyIRTJPJXNMXUQMB-XUTLUUPISA-N
XLogP4.08
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-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-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023522
(4E)-5-(2-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023717
(4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023780
(4E)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023454
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575300
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576893
(4E)-5-(2-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023604
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575299
(4E)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023731
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575350
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576909
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108650397

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 146023718) is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2O)c1.
What is the InChIKey of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is IRTJPJXNMXUQMB-XUTLUUPISA-N. The full InChI is InChI=1S/C23H19NO5S/c1-29-15-7-4-6-14(12-15)21(26)19-20(17-9-2-3-10-18(17)25)24(23(28)22(19)27)13-16-8-5-11-30-16/h2-12,20,25-26H,13H2,1H3/b21-19+.
What are the key properties of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 421.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).