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

C22H20FNO3 — CID 5455855

IUPACmethyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1ccc(F)cc1
InChIInChI=1S/C22H20FNO3/c1-14-4-6-17(7-5-14)13-24-15(2)20(22(26)27-3)19(21(24)25)12-16-8-10-18(23)11-9-16/h4-12H,13H2,1-3H3/b19-12-
InChIKeyWLQZYSOTSJQVIX-UNOMPAQXSA-N
MW365.40 g/mol
LogP4.01
Rot. Bonds4

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

methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate (PubChem CID 5455855) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
PubChem CID5455855
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Namemethyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1ccc(F)cc1
InChIInChI=1S/C22H20FNO3/c1-14-4-6-17(7-5-14)13-24-15(2)20(22(26)27-3)19(21(24)25)12-16-8-10-18(23)11-9-16/h4-12H,13H2,1-3H3/b19-12-
InChIKeyWLQZYSOTSJQVIX-UNOMPAQXSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.01
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate (CID 5455855) is methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1ccc(F)cc1.
What is the InChIKey of methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate?
The InChIKey is WLQZYSOTSJQVIX-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20FNO3/c1-14-4-6-17(7-5-14)13-24-15(2)20(22(26)27-3)19(21(24)25)12-16-8-10-18(23)11-9-16/h4-12H,13H2,1-3H3/b19-12-.
What are the key properties of methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate has a molecular weight of 365.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 5455855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).