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

C24H30F3NO3 — CID 22913300

IUPAC(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OC(COC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C24H30F3NO3/c1-3-4-5-6-7-8-9-18-10-15-21(28-16-18)19-11-13-20(14-12-19)23(29)31-22(17-30-2)24(25,26)27/h10-16,22H,3-9,17H2,1-2H3
InChIKeyKJXPZXPENDDGLS-UHFFFAOYSA-N
MW437.50 g/mol
LogP6.39
Rot. Bonds12

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

(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate (PubChem CID 22913300) has the molecular formula C24H30F3NO3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate
PubChem CID22913300
Molecular FormulaC24H30F3NO3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OC(COC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C24H30F3NO3/c1-3-4-5-6-7-8-9-18-10-15-21(28-16-18)19-11-13-20(14-12-19)23(29)31-22(17-30-2)24(25,26)27/h10-16,22H,3-9,17H2,1-2H3
InChIKeyKJXPZXPENDDGLS-UHFFFAOYSA-N
XLogP6.39
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.39
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-octyl-2-pyridinyl)benzoate?
The IUPAC name of (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate (CID 22913300) is (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate is CCCCCCCCc1ccc(-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-octyl-2-pyridinyl)benzoate?
The InChIKey is KJXPZXPENDDGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO3/c1-3-4-5-6-7-8-9-18-10-15-21(28-16-18)19-11-13-20(14-12-19)23(29)31-22(17-30-2)24(25,26)27/h10-16,22H,3-9,17H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate?
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-octyl-2-pyridinyl)benzoate has a molecular weight of 437.50 g/mol, XLogP of 6.39, 12 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-octyl-2-pyridinyl)benzoate is sourced from PubChem (CID 22913300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).