3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate

C26H33F2O5- — CID 156684706

IUPAC3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C26H34F2O5/c1-15(2)21(26(27,28)23(30)31)32-22(29)19-5-7-20(8-6-19)33-24(3,4)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,15-18,21H,9-14H2,1-4H3,(H,30,31)/p-1
InChIKeyRFBZWSDHXOUYAS-UHFFFAOYSA-M
MW463.54 g/mol
LogP4.63
Rot. Bonds8

About 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate

3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 156684706) has the molecular formula C26H33F2O5- and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
PubChem CID156684706
Molecular FormulaC26H33F2O5-
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C26H34F2O5/c1-15(2)21(26(27,28)23(30)31)32-22(29)19-5-7-20(8-6-19)33-24(3,4)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,15-18,21H,9-14H2,1-4H3,(H,30,31)/p-1
InChIKeyRFBZWSDHXOUYAS-UHFFFAOYSA-M
XLogP4.63
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 161332725
3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684711
2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate
CID 162451074
3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684614
2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate
CID 123529920
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate
CID 156684893
2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid
CID 156684933
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate
CID 58898903

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate (CID 156684706) is 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate is CC(C)C(OC(=O)c1ccc(OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is RFBZWSDHXOUYAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H34F2O5/c1-15(2)21(26(27,28)23(30)31)32-22(29)19-5-7-20(8-6-19)33-24(3,4)25-12-16-9-17(13-25)11-18(10-16)14-25/h5-8,15-18,21H,9-14H2,1-4H3,(H,30,31)/p-1.
What are the key properties of 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 463.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 156684706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).