2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate

C21H25F2O5- — CID 156684850

IUPAC2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC2(C)CC3CCC2C3)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C21H26F2O5/c1-12(2)17(21(22,23)19(25)26)27-18(24)14-5-8-16(9-6-14)28-20(3)11-13-4-7-15(20)10-13/h5-6,8-9,12-13,15,17H,4,7,10-11H2,1-3H3,(H,25,26)/p-1
InChIKeyDMAMTLLCKYEWMQ-UHFFFAOYSA-M
MW395.42 g/mol
LogP3.21
Rot. Bonds7

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

2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate (PubChem CID 156684850) has the molecular formula C21H25F2O5- and a molecular weight of 395.42 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate
PubChem CID156684850
Molecular FormulaC21H25F2O5-
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC2(C)CC3CCC2C3)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C21H26F2O5/c1-12(2)17(21(22,23)19(25)26)27-18(24)14-5-8-16(9-6-14)28-20(3)11-13-4-7-15(20)10-13/h5-6,8-9,12-13,15,17H,4,7,10-11H2,1-3H3,(H,25,26)/p-1
InChIKeyDMAMTLLCKYEWMQ-UHFFFAOYSA-M
XLogP3.21
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate (CID 156684850) is 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate is CC(C)C(OC(=O)c1ccc(OC2(C)CC3CCC2C3)cc1)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate?
The InChIKey is DMAMTLLCKYEWMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26F2O5/c1-12(2)17(21(22,23)19(25)26)27-18(24)14-5-8-16(9-6-14)28-20(3)11-13-4-7-15(20)10-13/h5-6,8-9,12-13,15,17H,4,7,10-11H2,1-3H3,(H,25,26)/p-1.
What are the key properties of 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate?
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate has a molecular weight of 395.42 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 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypentanoate is sourced from PubChem (CID 156684850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).