[(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate

C12H9FO4 — CID 134102054

IUPAC[(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate
SMILESO=C1OCC/C1=C\OC(=O)c1ccccc1F
InChIInChI=1S/C12H9FO4/c13-10-4-2-1-3-9(10)12(15)17-7-8-5-6-16-11(8)14/h1-4,7H,5-6H2/b8-7+
InChIKeyYBPRHGHBYCZULW-BQYQJAHWSA-N
MW236.20 g/mol
LogP1.81
Rot. Bonds2

About [(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate

[(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate (PubChem CID 134102054) has the molecular formula C12H9FO4 and a molecular weight of 236.20 g/mol. Its IUPAC name is [(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate
PubChem CID134102054
Molecular FormulaC12H9FO4
Molecular Weight236.20 g/mol
Exact Mass236.05
IUPAC Name[(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate
SMILESO=C1OCC/C1=C\OC(=O)c1ccccc1F
InChIInChI=1S/C12H9FO4/c13-10-4-2-1-3-9(10)12(15)17-7-8-5-6-16-11(8)14/h1-4,7H,5-6H2/b8-7+
InChIKeyYBPRHGHBYCZULW-BQYQJAHWSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate
CID 11481668
bromo 2-fluorobenzoate
CID 68843510
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CID 579414
2-(2-fluorobenzoyl)cyclopentane-1,3-dione
CID 125483362
[2-(2-fluorobenzoyl)oxycyclohexyl] 2-fluorobenzoate
CID 45155689
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-fluorobenzoate
CID 5400984
(2-morpholin-4-yl-2-oxoethyl) 2-fluorobenzoate
CID 4287540
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
cyclopent-3-en-1-ylmethyl 2-fluorobenzenecarboperoxoate
CID 118111068
(triphenyl-λ4-sulfanyl) 2-fluorobenzoate
CID 12993895
2,2,2-tribromoethyl 2-fluorobenzoate
CID 134101352
[2-[(2-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-fluorobenzoate
CID 3840251

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate?
The IUPAC name of [(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate (CID 134102054) is [(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate.
What is the SMILES notation for [(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate?
The canonical SMILES for [(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate is O=C1OCC/C1=C\OC(=O)c1ccccc1F.
What is the InChIKey of [(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate?
The InChIKey is YBPRHGHBYCZULW-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H9FO4/c13-10-4-2-1-3-9(10)12(15)17-7-8-5-6-16-11(8)14/h1-4,7H,5-6H2/b8-7+.
What are the key properties of [(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate?
[(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate has a molecular weight of 236.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-oxooxolan-3-ylidene)methyl] 2-fluorobenzoate is sourced from PubChem (CID 134102054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).