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

C24H29F2O5- — CID 156684624

IUPAC2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC2(C)C3CC4CC(C3)CC2C4)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C24H30F2O5/c1-13(2)20(24(25,26)22(28)29)30-21(27)16-4-6-19(7-5-16)31-23(3)17-9-14-8-15(11-17)12-18(23)10-14/h4-7,13-15,17-18,20H,8-12H2,1-3H3,(H,28,29)/p-1
InChIKeyWDGGCVZZBWRNPP-UHFFFAOYSA-M
MW435.49 g/mol
LogP3.85
Rot. Bonds7

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

2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate (PubChem CID 156684624) has the molecular formula C24H29F2O5- and a molecular weight of 435.49 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
PubChem CID156684624
Molecular FormulaC24H29F2O5-
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC2(C)C3CC4CC(C3)CC2C4)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C24H30F2O5/c1-13(2)20(24(25,26)22(28)29)30-21(27)16-4-6-19(7-5-16)31-23(3)17-9-14-8-15(11-17)12-18(23)10-14/h4-7,13-15,17-18,20H,8-12H2,1-3H3,(H,28,29)/p-1
InChIKeyWDGGCVZZBWRNPP-UHFFFAOYSA-M
XLogP3.85
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.85
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-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684822
3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684614
3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684711
3-[4-[(2-ethyl-2-adamantyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
CID 156684731
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
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate
CID 156684892
2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid
CID 156684933
2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate
CID 162451074

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate (CID 156684624) is 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate is CC(C)C(OC(=O)c1ccc(OC2(C)C3CC4CC(C3)CC2C4)cc1)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate?
The InChIKey is WDGGCVZZBWRNPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30F2O5/c1-13(2)20(24(25,26)22(28)29)30-21(27)16-4-6-19(7-5-16)31-23(3)17-9-14-8-15(11-17)12-18(23)10-14/h4-7,13-15,17-18,20H,8-12H2,1-3H3,(H,28,29)/p-1.
What are the key properties of 2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate?
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate has a molecular weight of 435.49 g/mol, XLogP of 3.85, 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-adamantyl)oxy]benzoyl]oxypentanoate is sourced from PubChem (CID 156684624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).