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

C30H32F3NO4 — CID 23198268

IUPAC(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C30H32F3NO4/c1-3-5-6-7-8-21-9-11-23(12-10-21)26-18-17-25(20-34-26)22-13-15-24(16-14-22)28(35)38-27(30(31,32)33)29(36)37-19-4-2/h9-18,20,27H,3-8,19H2,1-2H3
InChIKeyWXVHOLVCSFOLNN-UHFFFAOYSA-N
MW527.58 g/mol
LogP7.58
Rot. Bonds12

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

(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)-3-pyridinyl]benzoate (PubChem CID 23198268) has the molecular formula C30H32F3NO4 and a molecular weight of 527.58 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)-3-pyridinyl]benzoate
PubChem CID23198268
Molecular FormulaC30H32F3NO4
Molecular Weight527.58 g/mol
Exact Mass527.23
IUPAC Name(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C30H32F3NO4/c1-3-5-6-7-8-21-9-11-23(12-10-21)26-18-17-25(20-34-26)22-13-15-24(16-14-22)28(35)38-27(30(31,32)33)29(36)37-19-4-2/h9-18,20,27H,3-8,19H2,1-2H3
InChIKeyWXVHOLVCSFOLNN-UHFFFAOYSA-N
XLogP7.58
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 57.58
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-hexylphenyl)-3-pyridinyl]benzoate?
The IUPAC name of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)-3-pyridinyl]benzoate (CID 23198268) is (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)-3-pyridinyl]benzoate.
What is the SMILES notation for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)-3-pyridinyl]benzoate?
The canonical SMILES for (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)-3-pyridinyl]benzoate is CCCCCCc1ccc(-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-hexylphenyl)-3-pyridinyl]benzoate?
The InChIKey is WXVHOLVCSFOLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO4/c1-3-5-6-7-8-21-9-11-23(12-10-21)26-18-17-25(20-34-26)22-13-15-24(16-14-22)28(35)38-27(30(31,32)33)29(36)37-19-4-2/h9-18,20,27H,3-8,19H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)-3-pyridinyl]benzoate?
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-hexylphenyl)-3-pyridinyl]benzoate has a molecular weight of 527.58 g/mol, XLogP of 7.58, 12 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-hexylphenyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 23198268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).