[4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate

C24H32F2O5 — CID 89114795

IUPAC[4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(OCCOc1ccccc1)OC1C2CC3CC1CC(COC(=O)C(C)(F)F)(C3)C2
InChIInChI=1S/C24H32F2O5/c1-16(28-8-9-29-20-6-4-3-5-7-20)31-21-18-10-17-11-19(21)14-24(12-17,13-18)15-30-22(27)23(2,25)26/h3-7,16-19,21H,8-15H2,1-2H3
InChIKeyIKIYUMKUQVNLIJ-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.84
Rot. Bonds10

About [4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate

[4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 89114795) has the molecular formula C24H32F2O5 and a molecular weight of 438.51 g/mol. Its IUPAC name is [4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID89114795
Molecular FormulaC24H32F2O5
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name[4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(OCCOc1ccccc1)OC1C2CC3CC1CC(COC(=O)C(C)(F)F)(C3)C2
InChIInChI=1S/C24H32F2O5/c1-16(28-8-9-29-20-6-4-3-5-7-20)31-21-18-10-17-11-19(21)14-24(12-17,13-18)15-30-22(27)23(2,25)26/h3-7,16-19,21H,8-15H2,1-2H3
InChIKeyIKIYUMKUQVNLIJ-UHFFFAOYSA-N
XLogP4.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate (CID 89114795) is [4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate is CC(OCCOc1ccccc1)OC1C2CC3CC1CC(COC(=O)C(C)(F)F)(C3)C2.
What is the InChIKey of [4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is IKIYUMKUQVNLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O5/c1-16(28-8-9-29-20-6-4-3-5-7-20)31-21-18-10-17-11-19(21)14-24(12-17,13-18)15-30-22(27)23(2,25)26/h3-7,16-19,21H,8-15H2,1-2H3.
What are the key properties of [4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
[4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 438.51 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-phenoxyethoxy)ethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 89114795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).