2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate

C21H23F2O5- — CID 156684600

IUPAC2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H24F2O5/c1-20(15-7-12-6-13(9-15)10-16(20)8-12)28-17-4-2-14(3-5-17)18(24)27-11-21(22,23)19(25)26/h2-5,12-13,15-16H,6-11H2,1H3,(H,25,26)/p-1
InChIKeyYBHZUVJQDAXHHY-UHFFFAOYSA-M
MW393.41 g/mol
LogP2.82
Rot. Bonds6

About 2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate

2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate (PubChem CID 156684600) has the molecular formula C21H23F2O5- and a molecular weight of 393.41 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate
PubChem CID156684600
Molecular FormulaC21H23F2O5-
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H24F2O5/c1-20(15-7-12-6-13(9-15)10-16(20)8-12)28-17-4-2-14(3-5-17)18(24)27-11-21(22,23)19(25)26/h2-5,12-13,15-16H,6-11H2,1H3,(H,25,26)/p-1
InChIKeyYBHZUVJQDAXHHY-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

Analyze 2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
CID 156684731
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
3-[4-(ethoxymethoxy)benzoyl]oxy-2,2-difluoropropanoate
CID 156684668
3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684822
4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid
CID 170686528
2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate
CID 162451074
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate
CID 156684892
(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
CID 157132443
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706
(2-methyl-2-adamantyl) 4-(4-ethenyl-2,3,5,6-tetrafluoroanilino)benzoate
CID 167269615
CID 11328195
CID 11328195
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate?
The IUPAC name of 2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate (CID 156684600) is 2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate.
What is the SMILES notation for 2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate?
The canonical SMILES for 2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate is CC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate?
The InChIKey is YBHZUVJQDAXHHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24F2O5/c1-20(15-7-12-6-13(9-15)10-16(20)8-12)28-17-4-2-14(3-5-17)18(24)27-11-21(22,23)19(25)26/h2-5,12-13,15-16H,6-11H2,1H3,(H,25,26)/p-1.
What are the key properties of 2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate?
2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)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-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate is sourced from PubChem (CID 156684600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).