(3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate

C28H38F3NO3 — CID 22913281

IUPAC(3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCc1ccc(-c2ccc(C(=O)OC(COCCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C28H38F3NO3/c1-3-5-7-8-9-10-11-12-22-13-18-25(32-20-22)23-14-16-24(17-15-23)27(33)35-26(28(29,30)31)21-34-19-6-4-2/h13-18,20,26H,3-12,19,21H2,1-2H3
InChIKeyPWFIJWOVUXSRET-UHFFFAOYSA-N
MW493.61 g/mol
LogP7.95
Rot. Bonds16

About (3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate

(3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate (PubChem CID 22913281) has the molecular formula C28H38F3NO3 and a molecular weight of 493.61 g/mol. Its IUPAC name is (3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate
PubChem CID22913281
Molecular FormulaC28H38F3NO3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Name(3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCc1ccc(-c2ccc(C(=O)OC(COCCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C28H38F3NO3/c1-3-5-7-8-9-10-11-12-22-13-18-25(32-20-22)23-14-16-24(17-15-23)27(33)35-26(28(29,30)31)21-34-19-6-4-2/h13-18,20,26H,3-12,19,21H2,1-2H3
InChIKeyPWFIJWOVUXSRET-UHFFFAOYSA-N
XLogP7.95
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 57.95
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 (3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate?
The IUPAC name of (3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate (CID 22913281) is (3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate.
What is the SMILES notation for (3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate?
The canonical SMILES for (3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate is CCCCCCCCCc1ccc(-c2ccc(C(=O)OC(COCCCC)C(F)(F)F)cc2)nc1.
What is the InChIKey of (3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate?
The InChIKey is PWFIJWOVUXSRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3NO3/c1-3-5-7-8-9-10-11-12-22-13-18-25(32-20-22)23-14-16-24(17-15-23)27(33)35-26(28(29,30)31)21-34-19-6-4-2/h13-18,20,26H,3-12,19,21H2,1-2H3.
What are the key properties of (3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate?
(3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate has a molecular weight of 493.61 g/mol, XLogP of 7.95, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-1,1,1-trifluoropropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate is sourced from PubChem (CID 22913281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).