(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate

C32H36F3NO4 — CID 22913433

IUPAC(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C32H36F3NO4/c1-3-5-6-7-8-9-10-23-11-13-25(14-12-23)28-20-19-27(22-36-28)24-15-17-26(18-16-24)30(37)40-29(32(33,34)35)31(38)39-21-4-2/h11-20,22,29H,3-10,21H2,1-2H3
InChIKeyVUAATDHBNNBZDY-UHFFFAOYSA-N
MW555.64 g/mol
LogP8.36
Rot. Bonds14

About (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate

(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate (PubChem CID 22913433) has the molecular formula C32H36F3NO4 and a molecular weight of 555.64 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate
PubChem CID22913433
Molecular FormulaC32H36F3NO4
Molecular Weight555.64 g/mol
Exact Mass555.26
IUPAC Name(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C32H36F3NO4/c1-3-5-6-7-8-9-10-23-11-13-25(14-12-23)28-20-19-27(22-36-28)24-15-17-26(18-16-24)30(37)40-29(32(33,34)35)31(38)39-21-4-2/h11-20,22,29H,3-10,21H2,1-2H3
InChIKeyVUAATDHBNNBZDY-UHFFFAOYSA-N
XLogP8.36
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate?
The IUPAC name of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate (CID 22913433) is (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate is CCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate?
The InChIKey is VUAATDHBNNBZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3NO4/c1-3-5-6-7-8-9-10-23-11-13-25(14-12-23)28-20-19-27(22-36-28)24-15-17-26(18-16-24)30(37)40-29(32(33,34)35)31(38)39-21-4-2/h11-20,22,29H,3-10,21H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate?
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate has a molecular weight of 555.64 g/mol, XLogP of 8.36, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-octylphenyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 22913433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).