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

C20H15F2NO3 — CID 2272583

IUPACmethyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C\c1ccc(F)cc1
InChIInChI=1S/C20H15F2NO3/c1-12-18(20(25)26-2)15(11-13-7-9-14(21)10-8-13)19(24)23(12)17-6-4-3-5-16(17)22/h3-11H,1-2H3/b15-11-
InChIKeyBDYCOHMYKNGDFW-PTNGSMBKSA-N
MW355.34 g/mol
LogP3.84
Rot. Bonds3

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

methyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 2272583) has the molecular formula C20H15F2NO3 and a molecular weight of 355.34 g/mol. Its IUPAC name is methyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID2272583
Molecular FormulaC20H15F2NO3
Molecular Weight355.34 g/mol
Exact Mass355.10
IUPAC Namemethyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C\c1ccc(F)cc1
InChIInChI=1S/C20H15F2NO3/c1-12-18(20(25)26-2)15(11-13-7-9-14(21)10-8-13)19(24)23(12)17-6-4-3-5-16(17)22/h3-11H,1-2H3/b15-11-
InChIKeyBDYCOHMYKNGDFW-PTNGSMBKSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.84
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)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 2272583) is methyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C\c1ccc(F)cc1.
What is the InChIKey of methyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is BDYCOHMYKNGDFW-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H15F2NO3/c1-12-18(20(25)26-2)15(11-13-7-9-14(21)10-8-13)19(24)23(12)17-6-4-3-5-16(17)22/h3-11H,1-2H3/b15-11-.
What are the key properties of methyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 355.34 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(2-fluorophenyl)-4-[(4-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2272583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).