methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate

C13H11FO3 — CID 11481706

IUPACmethyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C13H11FO3/c1-17-13(16)10-6-7-11(15)12(10)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3
InChIKeyXVGGRNSVCNYCTJ-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.12
Rot. Bonds2

About methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate

methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate (PubChem CID 11481706) has the molecular formula C13H11FO3 and a molecular weight of 234.23 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate
PubChem CID11481706
Molecular FormulaC13H11FO3
Molecular Weight234.23 g/mol
Exact Mass234.07
IUPAC Namemethyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)C(=O)CC1
InChIInChI=1S/C13H11FO3/c1-17-13(16)10-6-7-11(15)12(10)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3
InChIKeyXVGGRNSVCNYCTJ-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-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 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate (CID 11481706) is methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate is COC(=O)C1=C(c2ccc(F)cc2)C(=O)CC1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate?
The InChIKey is XVGGRNSVCNYCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3/c1-17-13(16)10-6-7-11(15)12(10)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate?
methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate has a molecular weight of 234.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-3-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 11481706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).