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

C27H36F3NO3 — CID 22913279

IUPAC(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCc1ccc(-c2ccc(C(=O)OC(COCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H36F3NO3/c1-3-5-6-7-8-9-10-11-21-12-17-24(31-19-21)22-13-15-23(16-14-22)26(32)34-25(27(28,29)30)20-33-18-4-2/h12-17,19,25H,3-11,18,20H2,1-2H3
InChIKeyUTQHWMTYHVEQJQ-UHFFFAOYSA-N
MW479.58 g/mol
LogP7.56
Rot. Bonds15

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

(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate (PubChem CID 22913279) has the molecular formula C27H36F3NO3 and a molecular weight of 479.58 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate
PubChem CID22913279
Molecular FormulaC27H36F3NO3
Molecular Weight479.58 g/mol
Exact Mass479.26
IUPAC Name(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate
SMILESCCCCCCCCCc1ccc(-c2ccc(C(=O)OC(COCCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C27H36F3NO3/c1-3-5-6-7-8-9-10-11-21-12-17-24(31-19-21)22-13-15-23(16-14-22)26(32)34-25(27(28,29)30)20-33-18-4-2/h12-17,19,25H,3-11,18,20H2,1-2H3
InChIKeyUTQHWMTYHVEQJQ-UHFFFAOYSA-N
XLogP7.56
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 57.56
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-nonyl-2-pyridinyl)benzoate?
The IUPAC name of (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate (CID 22913279) is (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate is CCCCCCCCCc1ccc(-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-nonyl-2-pyridinyl)benzoate?
The InChIKey is UTQHWMTYHVEQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3NO3/c1-3-5-6-7-8-9-10-11-21-12-17-24(31-19-21)22-13-15-23(16-14-22)26(32)34-25(27(28,29)30)20-33-18-4-2/h12-17,19,25H,3-11,18,20H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate?
(1,1,1-trifluoro-3-propoxypropan-2-yl) 4-(5-nonyl-2-pyridinyl)benzoate has a molecular weight of 479.58 g/mol, XLogP of 7.56, 15 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-nonyl-2-pyridinyl)benzoate is sourced from PubChem (CID 22913279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).