2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate

C18H19F2O5- — CID 156684816

IUPAC2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CCC1C2
InChIInChI=1S/C18H20F2O5/c1-17(9-11-2-5-13(17)8-11)25-14-6-3-12(4-7-14)15(21)24-10-18(19,20)16(22)23/h3-4,6-7,11,13H,2,5,8-10H2,1H3,(H,22,23)/p-1
InChIKeyILNNLSPDKQRTIT-UHFFFAOYSA-M
MW353.34 g/mol
LogP2.19
Rot. Bonds6

About 2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate

2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate (PubChem CID 156684816) has the molecular formula C18H19F2O5- and a molecular weight of 353.34 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate
PubChem CID156684816
Molecular FormulaC18H19F2O5-
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CCC1C2
InChIInChI=1S/C18H20F2O5/c1-17(9-11-2-5-13(17)8-11)25-14-6-3-12(4-7-14)15(21)24-10-18(19,20)16(22)23/h3-4,6-7,11,13H,2,5,8-10H2,1H3,(H,22,23)/p-1
InChIKeyILNNLSPDKQRTIT-UHFFFAOYSA-M
XLogP2.19
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate?
The IUPAC name of 2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate (CID 156684816) is 2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate.
What is the SMILES notation for 2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate?
The canonical SMILES for 2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate is CC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CCC1C2.
What is the InChIKey of 2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate?
The InChIKey is ILNNLSPDKQRTIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20F2O5/c1-17(9-11-2-5-13(17)8-11)25-14-6-3-12(4-7-14)15(21)24-10-18(19,20)16(22)23/h3-4,6-7,11,13H,2,5,8-10H2,1H3,(H,22,23)/p-1.
What are the key properties of 2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate?
2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate has a molecular weight of 353.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate is sourced from PubChem (CID 156684816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).