propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate

C28H27NO7S — CID 108721921

IUPACpropan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC(C)C)cc3)C2c2cccs2)c(OC)c1
InChIInChI=1S/C28H27NO7S/c1-16(2)36-23(30)14-17-7-9-18(10-8-17)29-25(22-6-5-13-37-22)24(27(32)28(29)33)26(31)20-12-11-19(34-3)15-21(20)35-4/h5-13,15-16,25,31H,14H2,1-4H3/b26-24-
InChIKeyAOGJKGAFSBHDOZ-LCUIJRPUSA-N
MW521.59 g/mol
LogP4.89
Rot. Bonds8

About propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate

propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108721921) has the molecular formula C28H27NO7S and a molecular weight of 521.59 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
PubChem CID108721921
Molecular FormulaC28H27NO7S
Molecular Weight521.59 g/mol
Exact Mass521.15
IUPAC Namepropan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC(C)C)cc3)C2c2cccs2)c(OC)c1
InChIInChI=1S/C28H27NO7S/c1-16(2)36-23(30)14-17-7-9-18(10-8-17)29-25(22-6-5-13-37-22)24(27(32)28(29)33)26(31)20-12-11-19(34-3)15-21(20)35-4/h5-13,15-16,25,31H,14H2,1-4H3/b26-24-
InChIKeyAOGJKGAFSBHDOZ-LCUIJRPUSA-N
XLogP4.89
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate with MolForge

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Related Compounds

propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721902
propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721893
propan-2-yl 2-[4-[(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721914
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623006
propan-2-yl 2-[4-[(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721906
propan-2-yl 2-[4-[(4Z)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721903
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622387
(4Z)-1-(3-chlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587783
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587610
(4Z)-1-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587686
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622625

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate (CID 108721921) is propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC(C)C)cc3)C2c2cccs2)c(OC)c1.
What is the InChIKey of propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
The InChIKey is AOGJKGAFSBHDOZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27NO7S/c1-16(2)36-23(30)14-17-7-9-18(10-8-17)29-25(22-6-5-13-37-22)24(27(32)28(29)33)26(31)20-12-11-19(34-3)15-21(20)35-4/h5-13,15-16,25,31H,14H2,1-4H3/b26-24-.
What are the key properties of propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate?
propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 521.59 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108721921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).