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

C25H32F3NO3 — CID 23198273

IUPAC(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCc1ccc(-c2ccc(C(=O)OC(COC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C25H32F3NO3/c1-3-4-5-6-7-8-9-10-19-11-16-22(29-17-19)20-12-14-21(15-13-20)24(30)32-23(18-31-2)25(26,27)28/h11-17,23H,3-10,18H2,1-2H3
InChIKeyLCVBZOKVAGGWPW-UHFFFAOYSA-N
MW451.53 g/mol
LogP6.78
Rot. Bonds13

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

(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate (PubChem CID 23198273) has the molecular formula C25H32F3NO3 and a molecular weight of 451.53 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate
PubChem CID23198273
Molecular FormulaC25H32F3NO3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCc1ccc(-c2ccc(C(=O)OC(COC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C25H32F3NO3/c1-3-4-5-6-7-8-9-10-19-11-16-22(29-17-19)20-12-14-21(15-13-20)24(30)32-23(18-31-2)25(26,27)28/h11-17,23H,3-10,18H2,1-2H3
InChIKeyLCVBZOKVAGGWPW-UHFFFAOYSA-N
XLogP6.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.78
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-nonyl-2-pyridinyl)benzoate?
The IUPAC name of (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate (CID 23198273) is (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate is CCCCCCCCCc1ccc(-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-nonyl-2-pyridinyl)benzoate?
The InChIKey is LCVBZOKVAGGWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO3/c1-3-4-5-6-7-8-9-10-19-11-16-22(29-17-19)20-12-14-21(15-13-20)24(30)32-23(18-31-2)25(26,27)28/h11-17,23H,3-10,18H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate?
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate has a molecular weight of 451.53 g/mol, XLogP of 6.78, 13 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-nonyl-2-pyridinyl)benzoate is sourced from PubChem (CID 23198273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).