methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate

C21H27NO3 — CID 5427165

IUPACmethyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate
SMILESCCCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C21H27NO3/c1-7-12-22-14(2)18(20(24)25-6)17(19(22)23)13-15-8-10-16(11-9-15)21(3,4)5/h8-11,13H,7,12H2,1-6H3/b17-13-
InChIKeyVOERYSMCKLGZBR-LGMDPLHJSA-N
MW341.45 g/mol
LogP4.07
Rot. Bonds4

About methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate

methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate (PubChem CID 5427165) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate
PubChem CID5427165
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate
SMILESCCCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C21H27NO3/c1-7-12-22-14(2)18(20(24)25-6)17(19(22)23)13-15-8-10-16(11-9-15)21(3,4)5/h8-11,13H,7,12H2,1-6H3/b17-13-
InChIKeyVOERYSMCKLGZBR-LGMDPLHJSA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate (CID 5427165) is methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate is CCCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate?
The InChIKey is VOERYSMCKLGZBR-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H27NO3/c1-7-12-22-14(2)18(20(24)25-6)17(19(22)23)13-15-8-10-16(11-9-15)21(3,4)5/h8-11,13H,7,12H2,1-6H3/b17-13-.
What are the key properties of methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate?
methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate is sourced from PubChem (CID 5427165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).