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

C17H17Cl2NO3 — CID 6139231

IUPACmethyl (4Z)-4-[(2,4-dichlorophenyl)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)cc1Cl
InChIInChI=1S/C17H17Cl2NO3/c1-9(2)20-10(3)15(17(22)23-4)13(16(20)21)7-11-5-6-12(18)8-14(11)19/h5-9H,1-4H3/b13-7-
InChIKeyRAGQAEKQDZZQJA-QPEQYQDCSA-N
MW354.23 g/mol
LogP4.07
Rot. Bonds3

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

methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 6139231) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID6139231
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Namemethyl (4Z)-4-[(2,4-dichlorophenyl)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)cc1Cl
InChIInChI=1S/C17H17Cl2NO3/c1-9(2)20-10(3)15(17(22)23-4)13(16(20)21)7-11-5-6-12(18)8-14(11)19/h5-9H,1-4H3/b13-7-
InChIKeyRAGQAEKQDZZQJA-QPEQYQDCSA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
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-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate (CID 6139231) is methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2,4-dichlorophenyl)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)cc1Cl.
What is the InChIKey of methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is RAGQAEKQDZZQJA-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-9(2)20-10(3)15(17(22)23-4)13(16(20)21)7-11-5-6-12(18)8-14(11)19/h5-9H,1-4H3/b13-7-.
What are the key properties of methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 354.23 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 6139231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).