methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate

C14H11ClFNO3 — CID 7098505

IUPACmethyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
SMILESCOC(=O)C1C(=O)/C(=C\c2c(F)cccc2Cl)N=C1C
InChIInChI=1S/C14H11ClFNO3/c1-7-12(14(19)20-2)13(18)11(17-7)6-8-9(15)4-3-5-10(8)16/h3-6,12H,1-2H3/b11-6+
InChIKeyZGIACHRAYHUZNK-IZZDOVSWSA-N
MW295.70 g/mol
LogP2.65
Rot. Bonds2

About methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate

methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate (PubChem CID 7098505) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
PubChem CID7098505
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Namemethyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
SMILESCOC(=O)C1C(=O)/C(=C\c2c(F)cccc2Cl)N=C1C
InChIInChI=1S/C14H11ClFNO3/c1-7-12(14(19)20-2)13(18)11(17-7)6-8-9(15)4-3-5-10(8)16/h3-6,12H,1-2H3/b11-6+
InChIKeyZGIACHRAYHUZNK-IZZDOVSWSA-N
XLogP2.65
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate (CID 7098505) is methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate is COC(=O)C1C(=O)/C(=C\c2c(F)cccc2Cl)N=C1C.
What is the InChIKey of methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The InChIKey is ZGIACHRAYHUZNK-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c1-7-12(14(19)20-2)13(18)11(17-7)6-8-9(15)4-3-5-10(8)16/h3-6,12H,1-2H3/b11-6+.
What are the key properties of methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate has a molecular weight of 295.70 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate is sourced from PubChem (CID 7098505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).