[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate

C24H32F2O5 — CID 89309202

IUPAC[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate
SMILESCC(OCCOc1ccccc1)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2
InChIInChI=1S/C24H32F2O5/c1-16(28-8-9-29-20-6-4-3-5-7-20)30-15-24-12-17-10-18(13-24)21(19(11-17)14-24)31-22(27)23(2,25)26/h3-7,16-19,21H,8-15H2,1-2H3
InChIKeyFAHFVONNBKYTBO-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.84
Rot. Bonds10

About [5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate

[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate (PubChem CID 89309202) has the molecular formula C24H32F2O5 and a molecular weight of 438.51 g/mol. Its IUPAC name is [5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate
PubChem CID89309202
Molecular FormulaC24H32F2O5
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate
SMILESCC(OCCOc1ccccc1)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2
InChIInChI=1S/C24H32F2O5/c1-16(28-8-9-29-20-6-4-3-5-7-20)30-15-24-12-17-10-18(13-24)21(19(11-17)14-24)31-22(27)23(2,25)26/h3-7,16-19,21H,8-15H2,1-2H3
InChIKeyFAHFVONNBKYTBO-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 [5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate?
The IUPAC name of [5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate (CID 89309202) is [5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate.
What is the SMILES notation for [5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate?
The canonical SMILES for [5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate is CC(OCCOc1ccccc1)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.
What is the InChIKey of [5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate?
The InChIKey is FAHFVONNBKYTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O5/c1-16(28-8-9-29-20-6-4-3-5-7-20)30-15-24-12-17-10-18(13-24)21(19(11-17)14-24)31-22(27)23(2,25)26/h3-7,16-19,21H,8-15H2,1-2H3.
What are the key properties of [5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate?
[5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 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 [5-[1-(2-phenoxyethoxy)ethoxymethyl]-2-adamantyl] 2,2-difluoropropanoate is sourced from PubChem (CID 89309202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).