tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate

C16H18F2O3 — CID 146169117

IUPACtert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate
SMILESC=C1COC(C(=O)OC(C)(C)C)(c2ccc(F)cc2F)C1
InChIInChI=1S/C16H18F2O3/c1-10-8-16(20-9-10,14(19)21-15(2,3)4)12-6-5-11(17)7-13(12)18/h5-7H,1,8-9H2,2-4H3
InChIKeyWBJYTLNOEMYIOM-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate

tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate (PubChem CID 146169117) has the molecular formula C16H18F2O3 and a molecular weight of 296.31 g/mol. Its IUPAC name is tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate
PubChem CID146169117
Molecular FormulaC16H18F2O3
Molecular Weight296.31 g/mol
Exact Mass296.12
IUPAC Nametert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate
SMILESC=C1COC(C(=O)OC(C)(C)C)(c2ccc(F)cc2F)C1
InChIInChI=1S/C16H18F2O3/c1-10-8-16(20-9-10,14(19)21-15(2,3)4)12-6-5-11(17)7-13(12)18/h5-7H,1,8-9H2,2-4H3
InChIKeyWBJYTLNOEMYIOM-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Ethoxydiphenylacetic acid
CID 24119
Mosher's acid
CID 86531
(R)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
CID 2723917
alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (-)-
CID 6992788
2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, sodium salt
CID 23708901
ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[4-(trifluoromethyl)phenyl]acetate
CID 127049141
ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate
CID 127049457
ethyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[2-(trifluoromethyl)phenyl]acetate
CID 127049458
ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-[2-(trifluoromethyl)phenyl]acetate
CID 127052974
[(1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] benzoate
CID 134155047
ethyl 2-[[(1R,2R,4S,7Z,11R)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-[4-(trifluoromethyl)phenyl]acetate
CID 145948862
Ethyl 2-methoxy-2-phenylacetate
CID 11819944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate?
The IUPAC name of tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate (CID 146169117) is tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate?
The canonical SMILES for tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate is C=C1COC(C(=O)OC(C)(C)C)(c2ccc(F)cc2F)C1.
What is the InChIKey of tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate?
The InChIKey is WBJYTLNOEMYIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O3/c1-10-8-16(20-9-10,14(19)21-15(2,3)4)12-6-5-11(17)7-13(12)18/h5-7H,1,8-9H2,2-4H3.
What are the key properties of tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate?
tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate has a molecular weight of 296.31 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-difluorophenyl)-4-methylideneoxolane-2-carboxylate is sourced from PubChem (CID 146169117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).