3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate

C22H27F2O5- — CID 156684574

IUPAC3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCCC1(Oc2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2)CC2CCC1C2
InChIInChI=1S/C22H28F2O5/c1-4-21(12-14-5-8-16(21)11-14)29-17-9-6-15(7-10-17)19(25)28-18(13(2)3)22(23,24)20(26)27/h6-7,9-10,13-14,16,18H,4-5,8,11-12H2,1-3H3,(H,26,27)/p-1
InChIKeyTVXJIPRMEIOHLH-UHFFFAOYSA-M
MW409.45 g/mol
LogP3.60
Rot. Bonds8

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

3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 156684574) has the molecular formula C22H27F2O5- and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
PubChem CID156684574
Molecular FormulaC22H27F2O5-
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCCC1(Oc2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2)CC2CCC1C2
InChIInChI=1S/C22H28F2O5/c1-4-21(12-14-5-8-16(21)11-14)29-17-9-6-15(7-10-17)19(25)28-18(13(2)3)22(23,24)20(26)27/h6-7,9-10,13-14,16,18H,4-5,8,11-12H2,1-3H3,(H,26,27)/p-1
InChIKeyTVXJIPRMEIOHLH-UHFFFAOYSA-M
XLogP3.60
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate (CID 156684574) is 3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate is CCC1(Oc2ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc2)CC2CCC1C2.
What is the InChIKey of 3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is TVXJIPRMEIOHLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28F2O5/c1-4-21(12-14-5-8-16(21)11-14)29-17-9-6-15(7-10-17)19(25)28-18(13(2)3)22(23,24)20(26)27/h6-7,9-10,13-14,16,18H,4-5,8,11-12H2,1-3H3,(H,26,27)/p-1.
What are the key properties of 3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 409.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 156684574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).