(3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate

C23H28F3NO3 — CID 22913375

IUPAC(3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC(COCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C23H28F3NO3/c1-3-5-6-7-8-17-9-14-20(27-15-17)18-10-12-19(13-11-18)22(28)30-21(16-29-4-2)23(24,25)26/h9-15,21H,3-8,16H2,1-2H3
InChIKeyNQZDLAXKJCTFDQ-UHFFFAOYSA-N
MW423.48 g/mol
LogP6.00
Rot. Bonds11

About (3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate

(3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate (PubChem CID 22913375) has the molecular formula C23H28F3NO3 and a molecular weight of 423.48 g/mol. Its IUPAC name is (3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate
PubChem CID22913375
Molecular FormulaC23H28F3NO3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name(3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC(COCC)C(F)(F)F)cc2)nc1
InChIInChI=1S/C23H28F3NO3/c1-3-5-6-7-8-17-9-14-20(27-15-17)18-10-12-19(13-11-18)22(28)30-21(16-29-4-2)23(24,25)26/h9-15,21H,3-8,16H2,1-2H3
InChIKeyNQZDLAXKJCTFDQ-UHFFFAOYSA-N
XLogP6.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 56.00
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-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
The IUPAC name of (3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate (CID 22913375) is (3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate.
What is the SMILES notation for (3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
The canonical SMILES for (3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate is CCCCCCc1ccc(-c2ccc(C(=O)OC(COCC)C(F)(F)F)cc2)nc1.
What is the InChIKey of (3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
The InChIKey is NQZDLAXKJCTFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO3/c1-3-5-6-7-8-17-9-14-20(27-15-17)18-10-12-19(13-11-18)22(28)30-21(16-29-4-2)23(24,25)26/h9-15,21H,3-8,16H2,1-2H3.
What are the key properties of (3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate?
(3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate has a molecular weight of 423.48 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-1,1,1-trifluoropropan-2-yl) 4-(5-hexyl-2-pyridinyl)benzoate is sourced from PubChem (CID 22913375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).