methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate

C17H18ClNO3 — CID 6002099

IUPACmethyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-10(2)19-11(3)15(17(21)22-4)14(16(19)20)9-12-5-7-13(18)8-6-12/h5-10H,1-4H3/b14-9-
InChIKeyGOVHUDKLMKJBOZ-ZROIWOOFSA-N
MW319.79 g/mol
LogP3.42
Rot. Bonds3

About methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate

methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 6002099) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID6002099
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Namemethyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-10(2)19-11(3)15(17(21)22-4)14(16(19)20)9-12-5-7-13(18)8-6-12/h5-10H,1-4H3/b14-9-
InChIKeyGOVHUDKLMKJBOZ-ZROIWOOFSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.42
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-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate (CID 6002099) is methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate is COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is GOVHUDKLMKJBOZ-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-10(2)19-11(3)15(17(21)22-4)14(16(19)20)9-12-5-7-13(18)8-6-12/h5-10H,1-4H3/b14-9-.
What are the key properties of methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 319.79 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 6002099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).