2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate

C29H29NO6S — CID 108722149

IUPAC2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
SMILESCOc1cc(C)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OCC(C)C)cc3)C2c2cccs2)cc1C
InChIInChI=1S/C29H29NO6S/c1-16(2)15-36-29(34)19-8-10-20(11-9-19)30-25(23-7-6-12-37-23)24(27(32)28(30)33)26(31)21-13-18(4)22(35-5)14-17(21)3/h6-14,16,25,31H,15H2,1-5H3/b26-24-
InChIKeyRIFMBZBVDNKSTD-LCUIJRPUSA-N
MW519.62 g/mol
LogP5.81
Rot. Bonds7

About 2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate

2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108722149) has the molecular formula C29H29NO6S and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
PubChem CID108722149
Molecular FormulaC29H29NO6S
Molecular Weight519.62 g/mol
Exact Mass519.17
IUPAC Name2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
SMILESCOc1cc(C)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OCC(C)C)cc3)C2c2cccs2)cc1C
InChIInChI=1S/C29H29NO6S/c1-16(2)15-36-29(34)19-8-10-20(11-9-19)30-25(23-7-6-12-37-23)24(27(32)28(30)33)26(31)21-13-18(4)22(35-5)14-17(21)3/h6-14,16,25,31H,15H2,1-5H3/b26-24-
InChIKeyRIFMBZBVDNKSTD-LCUIJRPUSA-N
XLogP5.81
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.81
H-Bond Donors ≤ 51
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

2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722121
2-methylpropyl 4-[(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722068
2-methylpropyl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722134
(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622625
2-methylpropyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722107
2-methylpropyl 4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722082
2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722106
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722223
4-[(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671774
(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622264
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587038
2-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 108722810

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate (CID 108722149) is 2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate is COc1cc(C)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OCC(C)C)cc3)C2c2cccs2)cc1C.
What is the InChIKey of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?
The InChIKey is RIFMBZBVDNKSTD-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H29NO6S/c1-16(2)15-36-29(34)19-8-10-20(11-9-19)30-25(23-7-6-12-37-23)24(27(32)28(30)33)26(31)21-13-18(4)22(35-5)14-17(21)3/h6-14,16,25,31H,15H2,1-5H3/b26-24-.
What are the key properties of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?
2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 519.62 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108722149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).