[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C23H28F3NO6 — CID 24687566

IUPAC[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H28F3NO6/c1-31-4-5-32-18-3-2-16(23(24,25)26)7-17(18)27-19(28)12-33-20(29)21-8-14-6-15(9-21)11-22(30,10-14)13-21/h2-3,7,14-15,30H,4-6,8-13H2,1H3,(H,27,28)
InChIKeyUAVMJLNOWUUGAL-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.54
Rot. Bonds8

About [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 24687566) has the molecular formula C23H28F3NO6 and a molecular weight of 471.47 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID24687566
Molecular FormulaC23H28F3NO6
Molecular Weight471.47 g/mol
Exact Mass471.19
IUPAC Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H28F3NO6/c1-31-4-5-32-18-3-2-16(23(24,25)26)7-17(18)27-19(28)12-33-20(29)21-8-14-6-15(9-21)11-22(30,10-14)13-21/h2-3,7,14-15,30H,4-6,8-13H2,1H3,(H,27,28)
InChIKeyUAVMJLNOWUUGAL-UHFFFAOYSA-N
XLogP3.54
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 24687566) is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is UAVMJLNOWUUGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO6/c1-31-4-5-32-18-3-2-16(23(24,25)26)7-17(18)27-19(28)12-33-20(29)21-8-14-6-15(9-21)11-22(30,10-14)13-21/h2-3,7,14-15,30H,4-6,8-13H2,1H3,(H,27,28).
What are the key properties of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 24687566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).