(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C24H21NO6S — CID 108646878

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccs2)C1c1cccc(O)c1
InChIInChI=1S/C24H21NO6S/c1-30-17-9-4-10-18(31-2)19(17)22(27)20-21(14-6-3-7-15(26)12-14)25(24(29)23(20)28)13-16-8-5-11-32-16/h3-12,21,26-27H,13H2,1-2H3/b22-20+
InChIKeyFPMATJGLPJJLPN-LSDHQDQOSA-N
MW451.50 g/mol
LogP4.09
Rot. Bonds6

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108646878) has the molecular formula C24H21NO6S and a molecular weight of 451.50 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108646878
Molecular FormulaC24H21NO6S
Molecular Weight451.50 g/mol
Exact Mass451.11
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccs2)C1c1cccc(O)c1
InChIInChI=1S/C24H21NO6S/c1-30-17-9-4-10-18(31-2)19(17)22(27)20-21(14-6-3-7-15(26)12-14)25(24(29)23(20)28)13-16-8-5-11-32-16/h3-12,21,26-27H,13H2,1-2H3/b22-20+
InChIKeyFPMATJGLPJJLPN-LSDHQDQOSA-N
XLogP4.09
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701759
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646848
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108691340
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646825
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646870
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646855
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646852
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646861
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646868
(4Z)-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646832
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646886
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023522

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108646878) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccs2)C1c1cccc(O)c1.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is FPMATJGLPJJLPN-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H21NO6S/c1-30-17-9-4-10-18(31-2)19(17)22(27)20-21(14-6-3-7-15(26)12-14)25(24(29)23(20)28)13-16-8-5-11-32-16/h3-12,21,26-27H,13H2,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 451.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108646878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).