methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate

C20H22O3S — CID 165053277

IUPACmethyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate
SMILESCOC(=O)C(=Cc1cccs1)CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22O3S/c1-20(2,3)16-9-7-14(8-10-16)18(21)13-15(19(22)23-4)12-17-6-5-11-24-17/h5-12H,13H2,1-4H3
InChIKeyPZTWVIMSVQVNGJ-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.88
Rot. Bonds5

About methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate

methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate (PubChem CID 165053277) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate
PubChem CID165053277
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Namemethyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate
SMILESCOC(=O)C(=Cc1cccs1)CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H22O3S/c1-20(2,3)16-9-7-14(8-10-16)18(21)13-15(19(22)23-4)12-17-6-5-11-24-17/h5-12H,13H2,1-4H3
InChIKeyPZTWVIMSVQVNGJ-UHFFFAOYSA-N
XLogP4.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate?
The IUPAC name of methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate (CID 165053277) is methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate.
What is the SMILES notation for methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate?
The canonical SMILES for methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate is COC(=O)C(=Cc1cccs1)CC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate?
The InChIKey is PZTWVIMSVQVNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S/c1-20(2,3)16-9-7-14(8-10-16)18(21)13-15(19(22)23-4)12-17-6-5-11-24-17/h5-12H,13H2,1-4H3.
What are the key properties of methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate?
methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate has a molecular weight of 342.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-tert-butylphenyl)-4-oxo-2-(thiophen-2-ylmethylidene)butanoate is sourced from PubChem (CID 165053277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).