(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate

C22H26F3NO3 — CID 22913510

IUPAC(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC(COC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C22H26F3NO3/c1-3-4-5-6-7-16-8-13-19(26-14-16)17-9-11-18(12-10-17)21(27)29-20(15-28-2)22(23,24)25/h8-14,20H,3-7,15H2,1-2H3
InChIKeyMMZGUXPULJDBSX-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.61
Rot. Bonds10

About (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate

(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate (PubChem CID 22913510) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate
PubChem CID22913510
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC(COC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C22H26F3NO3/c1-3-4-5-6-7-16-8-13-19(26-14-16)17-9-11-18(12-10-17)21(27)29-20(15-28-2)22(23,24)25/h8-14,20H,3-7,15H2,1-2H3
InChIKeyMMZGUXPULJDBSX-UHFFFAOYSA-N
XLogP5.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
The IUPAC name of (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate (CID 22913510) is (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate is CCCCCCc1ccc(-c2ccc(C(=O)OC(COC)C(F)(F)F)cc2)nc1.
What is the InChIKey of (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
The InChIKey is MMZGUXPULJDBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-3-4-5-6-7-16-8-13-19(26-14-16)17-9-11-18(12-10-17)21(27)29-20(15-28-2)22(23,24)25/h8-14,20H,3-7,15H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate has a molecular weight of 409.45 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate is sourced from PubChem (CID 22913510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).