3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate

C22H27F2O7- — CID 156684711

IUPAC3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(=O)OC(C)(C)C2CCCC2)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C22H28F2O7/c1-13(2)17(22(23,24)19(26)27)30-18(25)14-9-11-16(12-10-14)29-20(28)31-21(3,4)15-7-5-6-8-15/h9-13,15,17H,5-8H2,1-4H3,(H,26,27)/p-1
InChIKeyRSDCUOVYOKYQFQ-UHFFFAOYSA-M
MW441.45 g/mol
LogP3.74
Rot. Bonds8

About 3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate

3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 156684711) has the molecular formula C22H27F2O7- and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
PubChem CID156684711
Molecular FormulaC22H27F2O7-
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(=O)OC(C)(C)C2CCCC2)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C22H28F2O7/c1-13(2)17(22(23,24)19(26)27)30-18(25)14-9-11-16(12-10-14)29-20(28)31-21(3,4)15-7-5-6-8-15/h9-13,15,17H,5-8H2,1-4H3,(H,26,27)/p-1
InChIKeyRSDCUOVYOKYQFQ-UHFFFAOYSA-M
XLogP3.74
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706
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-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate
CID 156684679
3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684614
2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid
CID 156684933
2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate
CID 59503183
3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684822
2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate
CID 156684893
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate (CID 156684711) is 3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate is CC(C)C(OC(=O)c1ccc(OC(=O)OC(C)(C)C2CCCC2)cc1)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is RSDCUOVYOKYQFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28F2O7/c1-13(2)17(22(23,24)19(26)27)30-18(25)14-9-11-16(12-10-14)29-20(28)31-21(3,4)15-7-5-6-8-15/h9-13,15,17H,5-8H2,1-4H3,(H,26,27)/p-1.
What are the key properties of 3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 441.45 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 156684711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).