diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate

C17H19FO5 — CID 11088553

IUPACdiethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate
SMILESC=C1COC(c2ccc(F)cc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H19FO5/c1-4-21-15(19)17(16(20)22-5-2)11(3)10-23-14(17)12-6-8-13(18)9-7-12/h6-9,14H,3-5,10H2,1-2H3
InChIKeyRDJRIEGQIYPDLQ-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.57
Rot. Bonds5

About diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate

diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate (PubChem CID 11088553) has the molecular formula C17H19FO5 and a molecular weight of 322.33 g/mol. Its IUPAC name is diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate
PubChem CID11088553
Molecular FormulaC17H19FO5
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Namediethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate
SMILESC=C1COC(c2ccc(F)cc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H19FO5/c1-4-21-15(19)17(16(20)22-5-2)11(3)10-23-14(17)12-6-8-13(18)9-7-12/h6-9,14H,3-5,10H2,1-2H3
InChIKeyRDJRIEGQIYPDLQ-UHFFFAOYSA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

gamma-Phenyl-gamma-butyrolactone
CID 13884
3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, methyl ester
CID 123302
4-Acetyl-5-phenyloxolan-2-one
CID 3040835
1-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573510
3,3,6,6-Tetramethyl-3a-p-tolyl-tetrahydro-furo[3,2-b]furan-2,5-dione
CID 2914114
4-Butyl-3-methylidene-5-phenyloxolan-2-one
CID 15646352
Methyl 2-[acetyloxy-(4-fluorophenyl)methyl]prop-2-enoate
CID 10705944
5-(4-Fluorophenyl)dihydro-3-methylene-2(3H)-furanone
CID 11106191
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-(p-tolyl)-, (E)-
CID 21789883
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
4-Methyl-3-methylidene-5-phenyloxolan-2-one
CID 11446798

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate?
The IUPAC name of diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate (CID 11088553) is diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate is C=C1COC(c2ccc(F)cc2)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate?
The InChIKey is RDJRIEGQIYPDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO5/c1-4-21-15(19)17(16(20)22-5-2)11(3)10-23-14(17)12-6-8-13(18)9-7-12/h6-9,14H,3-5,10H2,1-2H3.
What are the key properties of diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate?
diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate has a molecular weight of 322.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-fluorophenyl)-4-methylideneoxolane-3,3-dicarboxylate is sourced from PubChem (CID 11088553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).