3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate

C22H25F2O5- — CID 156684731

IUPAC3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
SMILESCCC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H26F2O5/c1-2-21(16-8-13-7-14(10-16)11-17(21)9-13)29-18-5-3-15(4-6-18)19(25)28-12-22(23,24)20(26)27/h3-6,13-14,16-17H,2,7-12H2,1H3,(H,26,27)/p-1
InChIKeyKAWFSBGGWZSKBZ-UHFFFAOYSA-M
MW407.43 g/mol
LogP3.21
Rot. Bonds7

About 3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate

3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate (PubChem CID 156684731) has the molecular formula C22H25F2O5- and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate.

Molecular Properties

Compound Name3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
PubChem CID156684731
Molecular FormulaC22H25F2O5-
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
SMILESCCC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H26F2O5/c1-2-21(16-8-13-7-14(10-16)11-17(21)9-13)29-18-5-3-15(4-6-18)19(25)28-12-22(23,24)20(26)27/h3-6,13-14,16-17H,2,7-12H2,1H3,(H,26,27)/p-1
InChIKeyKAWFSBGGWZSKBZ-UHFFFAOYSA-M
XLogP3.21
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate
CID 156684600
3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate
CID 156684668
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate
CID 162451074
3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684822
CID 11328195
CID 11328195
(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629412
(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159166772
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 4-(2-methylbutanoyloxy)benzoate
CID 147854880
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate
CID 156684892
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
The IUPAC name of 3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate (CID 156684731) is 3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate.
What is the SMILES notation for 3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
The canonical SMILES for 3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate is CCC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
The InChIKey is KAWFSBGGWZSKBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26F2O5/c1-2-21(16-8-13-7-14(10-16)11-17(21)9-13)29-18-5-3-15(4-6-18)19(25)28-12-22(23,24)20(26)27/h3-6,13-14,16-17H,2,7-12H2,1H3,(H,26,27)/p-1.
What are the key properties of 3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate?
3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate has a molecular weight of 407.43 g/mol, XLogP of 3.21, 7 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-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate is sourced from PubChem (CID 156684731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).