(4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C26H32F6O4 — CID 90208533

IUPAC(4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCCC(C)c1ccc(COC(=O)C(OCOC2C3CC4CC(C3)CC2C4)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H32F6O4/c1-3-15(2)19-6-4-16(5-7-19)13-34-23(33)24(25(27,28)29,26(30,31)32)36-14-35-22-20-9-17-8-18(11-20)12-21(22)10-17/h4-7,15,17-18,20-22H,3,8-14H2,1-2H3
InChIKeyGYJREPRSZQTAHC-UHFFFAOYSA-N
MW522.53 g/mol
LogP6.92
Rot. Bonds9

About (4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

(4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 90208533) has the molecular formula C26H32F6O4 and a molecular weight of 522.53 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID90208533
Molecular FormulaC26H32F6O4
Molecular Weight522.53 g/mol
Exact Mass522.22
IUPAC Name(4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCCC(C)c1ccc(COC(=O)C(OCOC2C3CC4CC(C3)CC2C4)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C26H32F6O4/c1-3-15(2)19-6-4-16(5-7-19)13-34-23(33)24(25(27,28)29,26(30,31)32)36-14-35-22-20-9-17-8-18(11-20)12-21(22)10-17/h4-7,15,17-18,20-22H,3,8-14H2,1-2H3
InChIKeyGYJREPRSZQTAHC-UHFFFAOYSA-N
XLogP6.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of (4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 90208533) is (4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for (4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is CCC(C)c1ccc(COC(=O)C(OCOC2C3CC4CC(C3)CC2C4)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is GYJREPRSZQTAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F6O4/c1-3-15(2)19-6-4-16(5-7-19)13-34-23(33)24(25(27,28)29,26(30,31)32)36-14-35-22-20-9-17-8-18(11-20)12-21(22)10-17/h4-7,15,17-18,20-22H,3,8-14H2,1-2H3.
What are the key properties of (4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
(4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 522.53 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 90208533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).