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

C23H19NO4S — CID 146023522

IUPAC(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2)c1
InChIInChI=1S/C23H19NO4S/c1-28-17-10-5-9-16(13-17)21(25)19-20(15-7-3-2-4-8-15)24(23(27)22(19)26)14-18-11-6-12-29-18/h2-13,20,25H,14H2,1H3/b21-19+
InChIKeyHGURRLIYAAGZLA-XUTLUUPISA-N
MW405.48 g/mol
LogP4.38
Rot. Bonds5

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

(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 146023522) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID146023522
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2)c1
InChIInChI=1S/C23H19NO4S/c1-28-17-10-5-9-16(13-17)21(25)19-20(15-7-3-2-4-8-15)24(23(27)22(19)26)14-18-11-6-12-29-18/h2-13,20,25H,14H2,1H3/b21-19+
InChIKeyHGURRLIYAAGZLA-XUTLUUPISA-N
XLogP4.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.38
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'}

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Related Compounds

(4E)-5-(4-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023780
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023718
(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
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575299
(4E)-5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023454
(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
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3336364
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646832
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108628516
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646825

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 146023522) is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccs3)C2c2ccccc2)c1.
What is the InChIKey of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is HGURRLIYAAGZLA-XUTLUUPISA-N. The full InChI is InChI=1S/C23H19NO4S/c1-28-17-10-5-9-16(13-17)21(25)19-20(15-7-3-2-4-8-15)24(23(27)22(19)26)14-18-11-6-12-29-18/h2-13,20,25H,14H2,1H3/b21-19+.
What are the key properties of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 405.48 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).