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

C28H27NO6S — CID 108722121

IUPAC2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
SMILESCOc1ccc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C(=O)OCC(C)C)cc2)C1c1cccs1
InChIInChI=1S/C28H27NO6S/c1-16(2)15-35-28(33)18-8-10-19(11-9-18)29-24(22-6-5-13-36-22)23(26(31)27(29)32)25(30)20-14-17(3)7-12-21(20)34-4/h5-14,16,24,30H,15H2,1-4H3/b25-23-
InChIKeyBKZDSZNLVASDLG-BZZOAKBMSA-N
MW505.59 g/mol
LogP5.50
Rot. Bonds7

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

2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108722121) has the molecular formula C28H27NO6S and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
PubChem CID108722121
Molecular FormulaC28H27NO6S
Molecular Weight505.59 g/mol
Exact Mass505.16
IUPAC Name2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
SMILESCOc1ccc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C(=O)OCC(C)C)cc2)C1c1cccs1
InChIInChI=1S/C28H27NO6S/c1-16(2)15-35-28(33)18-8-10-19(11-9-18)29-24(22-6-5-13-36-22)23(26(31)27(29)32)25(30)20-14-17(3)7-12-21(20)34-4/h5-14,16,24,30H,15H2,1-4H3/b25-23-
InChIKeyBKZDSZNLVASDLG-BZZOAKBMSA-N
XLogP5.50
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.50
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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722068
2-methylpropyl 4-[(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722149
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
2-methylpropyl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722134
2-methylpropyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722107
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721773
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)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623293
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622387
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623059
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623006

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate (CID 108722121) is 2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate is COc1ccc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C(=O)OCC(C)C)cc2)C1c1cccs1.
What is the InChIKey of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?
The InChIKey is BKZDSZNLVASDLG-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H27NO6S/c1-16(2)15-35-28(33)18-8-10-19(11-9-18)29-24(22-6-5-13-36-22)23(26(31)27(29)32)25(30)20-14-17(3)7-12-21(20)34-4/h5-14,16,24,30H,15H2,1-4H3/b25-23-.
What are the key properties of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?
2-methylpropyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 505.59 g/mol, XLogP of 5.50, 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-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108722121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).