2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate

C21H23F2O5- — CID 156684653

IUPAC2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C21H24F2O5/c1-20(10-13-9-17(20)16-4-2-3-15(13)16)28-14-7-5-12(6-8-14)18(24)27-11-21(22,23)19(25)26/h5-8,13,15-17H,2-4,9-11H2,1H3,(H,25,26)/p-1
InChIKeyYWNTUZGANRFPSI-UHFFFAOYSA-M
MW393.41 g/mol
LogP2.82
Rot. Bonds6

About 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate

2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate (PubChem CID 156684653) has the molecular formula C21H23F2O5- and a molecular weight of 393.41 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate
PubChem CID156684653
Molecular FormulaC21H23F2O5-
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C21H24F2O5/c1-20(10-13-9-17(20)16-4-2-3-15(13)16)28-14-7-5-12(6-8-14)18(24)27-11-21(22,23)19(25)26/h5-8,13,15-17H,2-4,9-11H2,1H3,(H,25,26)/p-1
InChIKeyYWNTUZGANRFPSI-UHFFFAOYSA-M
XLogP2.82
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.82
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-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate?
The IUPAC name of 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate (CID 156684653) is 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate.
What is the SMILES notation for 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate?
The canonical SMILES for 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate is CC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21.
What is the InChIKey of 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate?
The InChIKey is YWNTUZGANRFPSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24F2O5/c1-20(10-13-9-17(20)16-4-2-3-15(13)16)28-14-7-5-12(6-8-14)18(24)27-11-21(22,23)19(25)26/h5-8,13,15-17H,2-4,9-11H2,1H3,(H,25,26)/p-1.
What are the key properties of 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate?
2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate has a molecular weight of 393.41 g/mol, XLogP of 2.82, 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-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate is sourced from PubChem (CID 156684653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).