3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate

C25H31F2O5- — CID 156684700

IUPAC3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
SMILESCCC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CCC1C2
InChIInChI=1S/C25H32F2O5/c1-2-24(15-16-8-11-19(24)14-16)32-20-12-9-18(10-13-20)22(28)31-21(25(26,27)23(29)30)17-6-4-3-5-7-17/h9-10,12-13,16-17,19,21H,2-8,11,14-15H2,1H3,(H,29,30)/p-1
InChIKeyNJRWKYOVLARYCN-UHFFFAOYSA-M
MW449.51 g/mol
LogP4.53
Rot. Bonds8

About 3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate

3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate (PubChem CID 156684700) has the molecular formula C25H31F2O5- and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate.

Molecular Properties

Compound Name3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
PubChem CID156684700
Molecular FormulaC25H31F2O5-
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
SMILESCCC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CCC1C2
InChIInChI=1S/C25H32F2O5/c1-2-24(15-16-8-11-19(24)14-16)32-20-12-9-18(10-13-20)22(28)31-21(25(26,27)23(29)30)17-6-4-3-5-7-17/h9-10,12-13,16-17,19,21H,2-8,11,14-15H2,1H3,(H,29,30)/p-1
InChIKeyNJRWKYOVLARYCN-UHFFFAOYSA-M
XLogP4.53
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
The IUPAC name of 3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate (CID 156684700) is 3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate.
What is the SMILES notation for 3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
The canonical SMILES for 3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate is CCC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CCC1C2.
What is the InChIKey of 3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
The InChIKey is NJRWKYOVLARYCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32F2O5/c1-2-24(15-16-8-11-19(24)14-16)32-20-12-9-18(10-13-20)22(28)31-21(25(26,27)23(29)30)17-6-4-3-5-7-17/h9-10,12-13,16-17,19,21H,2-8,11,14-15H2,1H3,(H,29,30)/p-1.
What are the key properties of 3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate has a molecular weight of 449.51 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate is sourced from PubChem (CID 156684700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).