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

C17H13F2O7- — CID 162451056

IUPAC2,2-difluoro-2-[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-])cc1
InChIInChI=1S/C17H14F2O7/c18-17(19,16(22)23)26-9-3-1-7(2-4-9)14(20)24-12-8-5-10-11(6-8)15(21)25-13(10)12/h1-4,8,10-13H,5-6H2,(H,22,23)/p-1
InChIKeyYMSAHBDRZVCERR-UHFFFAOYSA-M
MW367.28 g/mol
LogP0.51
Rot. Bonds5

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

2,2-difluoro-2-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate (PubChem CID 162451056) has the molecular formula C17H13F2O7- and a molecular weight of 367.28 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate.

Molecular Properties

Compound Name2,2-difluoro-2-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate
PubChem CID162451056
Molecular FormulaC17H13F2O7-
Molecular Weight367.28 g/mol
Exact Mass367.06
IUPAC Name2,2-difluoro-2-[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-])cc1
InChIInChI=1S/C17H14F2O7/c18-17(19,16(22)23)26-9-3-1-7(2-4-9)14(20)24-12-8-5-10-11(6-8)15(21)25-13(10)12/h1-4,8,10-13H,5-6H2,(H,22,23)/p-1
InChIKeyYMSAHBDRZVCERR-UHFFFAOYSA-M
XLogP0.51
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate?
The IUPAC name of 2,2-difluoro-2-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate (CID 162451056) is 2,2-difluoro-2-[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-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate?
The canonical SMILES for 2,2-difluoro-2-[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-])cc1.
What is the InChIKey of 2,2-difluoro-2-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate?
The InChIKey is YMSAHBDRZVCERR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F2O7/c18-17(19,16(22)23)26-9-3-1-7(2-4-9)14(20)24-12-8-5-10-11(6-8)15(21)25-13(10)12/h1-4,8,10-13H,5-6H2,(H,22,23)/p-1.
What are the key properties of 2,2-difluoro-2-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate?
2,2-difluoro-2-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate has a molecular weight of 367.28 g/mol, XLogP of 0.51, 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-[4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenoxy]acetate is sourced from PubChem (CID 162451056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).