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

C27H27NO8S — CID 108701759

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2Cc2cccs2)cc(OC)c1OC
InChIInChI=1S/C27H27NO8S/c1-32-17-9-6-10-18(33-2)21(17)24(29)22-23(15-12-19(34-3)26(36-5)20(13-15)35-4)28(27(31)25(22)30)14-16-8-7-11-37-16/h6-13,23,29H,14H2,1-5H3/b24-22+
InChIKeyFKPAGOKJITYRNB-ZNTNEXAZSA-N
MW525.58 g/mol
LogP4.41
Rot. Bonds9

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

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108701759) has the molecular formula C27H27NO8S and a molecular weight of 525.58 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108701759
Molecular FormulaC27H27NO8S
Molecular Weight525.58 g/mol
Exact Mass525.15
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2Cc2cccs2)cc(OC)c1OC
InChIInChI=1S/C27H27NO8S/c1-32-17-9-6-10-18(33-2)21(17)24(29)22-23(15-12-19(34-3)26(36-5)20(13-15)35-4)28(27(31)25(22)30)14-16-8-7-11-37-16/h6-13,23,29H,14H2,1-5H3/b24-22+
InChIKeyFKPAGOKJITYRNB-ZNTNEXAZSA-N
XLogP4.41
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-5-(3-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108646878
(4E)-4-[(3,4-difluorophenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 146024449
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108691340
(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701765
(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701738
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108637670
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578519
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108689940
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023522
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576909
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108599812
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575370

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108701759) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2Cc2cccs2)cc(OC)c1OC.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is FKPAGOKJITYRNB-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H27NO8S/c1-32-17-9-6-10-18(33-2)21(17)24(29)22-23(15-12-19(34-3)26(36-5)20(13-15)35-4)28(27(31)25(22)30)14-16-8-7-11-37-16/h6-13,23,29H,14H2,1-5H3/b24-22+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 525.58 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108701759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).