(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate

C26H34F3NO3 — CID 22913218

IUPAC(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OC(COCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C26H34F3NO3/c1-3-5-6-7-8-9-10-20-11-16-23(30-18-20)21-12-14-22(15-13-21)25(31)33-24(26(27,28)29)19-32-17-4-2/h11-16,18,24H,3-10,17,19H2,1-2H3
InChIKeyDFRHWOUZTCYGIG-UHFFFAOYSA-N
MW465.56 g/mol
LogP7.17
Rot. Bonds14

About (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate

(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate (PubChem CID 22913218) has the molecular formula C26H34F3NO3 and a molecular weight of 465.56 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate
PubChem CID22913218
Molecular FormulaC26H34F3NO3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OC(COCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C26H34F3NO3/c1-3-5-6-7-8-9-10-20-11-16-23(30-18-20)21-12-14-22(15-13-21)25(31)33-24(26(27,28)29)19-32-17-4-2/h11-16,18,24H,3-10,17,19H2,1-2H3
InChIKeyDFRHWOUZTCYGIG-UHFFFAOYSA-N
XLogP7.17
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 57.17
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-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate?
The IUPAC name of (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate (CID 22913218) is (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)OC(COCCC)C(F)(F)F)cc2)nc1.
What is the InChIKey of (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate?
The InChIKey is DFRHWOUZTCYGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3NO3/c1-3-5-6-7-8-9-10-20-11-16-23(30-18-20)21-12-14-22(15-13-21)25(31)33-24(26(27,28)29)19-32-17-4-2/h11-16,18,24H,3-10,17,19H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate?
(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate has a molecular weight of 465.56 g/mol, XLogP of 7.17, 14 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-propoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate is sourced from PubChem (CID 22913218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).