methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate

C18H20FNO3 — CID 2300890

IUPACmethyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccccc1F
InChIInChI=1S/C18H20FNO3/c1-11(2)10-20-12(3)16(18(22)23-4)14(17(20)21)9-13-7-5-6-8-15(13)19/h5-9,11H,10H2,1-4H3/b14-9-
InChIKeyGZRQFQBDTOVNDA-ZROIWOOFSA-N
MW317.36 g/mol
LogP3.15
Rot. Bonds4

About methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (PubChem CID 2300890) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
PubChem CID2300890
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Namemethyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccccc1F
InChIInChI=1S/C18H20FNO3/c1-11(2)10-20-12(3)16(18(22)23-4)14(17(20)21)9-13-7-5-6-8-15(13)19/h5-9,11H,10H2,1-4H3/b14-9-
InChIKeyGZRQFQBDTOVNDA-ZROIWOOFSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.15
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-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate (CID 2300890) is methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccccc1F.
What is the InChIKey of methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
The InChIKey is GZRQFQBDTOVNDA-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-11(2)10-20-12(3)16(18(22)23-4)14(17(20)21)9-13-7-5-6-8-15(13)19/h5-9,11H,10H2,1-4H3/b14-9-.
What are the key properties of methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(2-fluorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2300890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).