2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate

C17H12F3O7- — CID 164747535

IUPAC2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate
SMILESO=C(OC1C2CC3C(=O)OC1C3C2)c1ccc(OC(F)(F)C(=O)[O-])c(F)c1
InChIInChI=1S/C17H13F3O7/c18-10-5-6(1-2-11(10)27-17(19,20)16(23)24)14(21)25-12-7-3-8-9(4-7)15(22)26-13(8)12/h1-2,5,7-9,12-13H,3-4H2,(H,23,24)/p-1
InChIKeyHNMBSKYNAUZGIJ-UHFFFAOYSA-M
MW385.27 g/mol
LogP0.65
Rot. Bonds5

About 2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate

2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate (PubChem CID 164747535) has the molecular formula C17H12F3O7- and a molecular weight of 385.27 g/mol. Its IUPAC name is 2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate.

Molecular Properties

Compound Name2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate
PubChem CID164747535
Molecular FormulaC17H12F3O7-
Molecular Weight385.27 g/mol
Exact Mass385.05
IUPAC Name2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate
SMILESO=C(OC1C2CC3C(=O)OC1C3C2)c1ccc(OC(F)(F)C(=O)[O-])c(F)c1
InChIInChI=1S/C17H13F3O7/c18-10-5-6(1-2-11(10)27-17(19,20)16(23)24)14(21)25-12-7-3-8-9(4-7)15(22)26-13(8)12/h1-2,5,7-9,12-13H,3-4H2,(H,23,24)/p-1
InChIKeyHNMBSKYNAUZGIJ-UHFFFAOYSA-M
XLogP0.65
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate 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

CID 58445703
CID 58445703
CID 59503269
CID 59503269
CID 68211722
CID 68211722
CID 89022173
CID 89022173
CID 156490880
CID 156490880
CID 156491016
CID 156491016
CID 156491098
CID 156491098
CID 156684574
CID 156684574
CID 156684646
CID 156684646
CID 156684700
CID 156684700
CID 156684816
CID 156684816
CID 156684850
CID 156684850

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate?
The IUPAC name of 2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate (CID 164747535) is 2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate.
What is the SMILES notation for 2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate?
The canonical SMILES for 2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate is O=C(OC1C2CC3C(=O)OC1C3C2)c1ccc(OC(F)(F)C(=O)[O-])c(F)c1.
What is the InChIKey of 2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate?
The InChIKey is HNMBSKYNAUZGIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13F3O7/c18-10-5-6(1-2-11(10)27-17(19,20)16(23)24)14(21)25-12-7-3-8-9(4-7)15(22)26-13(8)12/h1-2,5,7-9,12-13H,3-4H2,(H,23,24)/p-1.
What are the key properties of 2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate?
2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate has a molecular weight of 385.27 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[2-fluoro-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate is sourced from PubChem (CID 164747535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).