methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C21H20FNO3 — CID 157341326

IUPACmethyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCC1=CC=C(/C=C2/C(=O)N(c3ccccc3F)C(C)=C2C(=O)OC)C1
InChIInChI=1S/C21H20FNO3/c1-4-14-9-10-15(11-14)12-16-19(21(25)26-3)13(2)23(20(16)24)18-8-6-5-7-17(18)22/h5-10,12H,4,11H2,1-3H3/b16-12+
InChIKeyBGKVYSYOBSIMAW-FOWTUZBSSA-N
MW353.39 g/mol
LogP4.21
Rot. Bonds4

About methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 157341326) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID157341326
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Namemethyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCC1=CC=C(/C=C2/C(=O)N(c3ccccc3F)C(C)=C2C(=O)OC)C1
InChIInChI=1S/C21H20FNO3/c1-4-14-9-10-15(11-14)12-16-19(21(25)26-3)13(2)23(20(16)24)18-8-6-5-7-17(18)22/h5-10,12H,4,11H2,1-3H3/b16-12+
InChIKeyBGKVYSYOBSIMAW-FOWTUZBSSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.21
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 (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-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 (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 157341326) is methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCC1=CC=C(/C=C2/C(=O)N(c3ccccc3F)C(C)=C2C(=O)OC)C1.
What is the InChIKey of methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is BGKVYSYOBSIMAW-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-4-14-9-10-15(11-14)12-16-19(21(25)26-3)13(2)23(20(16)24)18-8-6-5-7-17(18)22/h5-10,12H,4,11H2,1-3H3/b16-12+.
What are the key properties of methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-[(4-ethylcyclopenta-1,3-dien-1-yl)methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 157341326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).