3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid

C27H26F3NO4 — CID 22913445

IUPAC3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)O)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C27H26F3NO4/c1-2-3-4-5-6-18-7-9-20(10-8-18)23-16-15-22(17-31-23)19-11-13-21(14-12-19)26(34)35-24(25(32)33)27(28,29)30/h7-17,24H,2-6H2,1H3,(H,32,33)
InChIKeyOSWXUBQFIKFYKK-UHFFFAOYSA-N
MW485.50 g/mol
LogP6.71
Rot. Bonds10

About 3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid

3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid (PubChem CID 22913445) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid
PubChem CID22913445
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)O)C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C27H26F3NO4/c1-2-3-4-5-6-18-7-9-20(10-8-18)23-16-15-22(17-31-23)19-11-13-21(14-12-19)26(34)35-24(25(32)33)27(28,29)30/h7-17,24H,2-6H2,1H3,(H,32,33)
InChIKeyOSWXUBQFIKFYKK-UHFFFAOYSA-N
XLogP6.71
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid (CID 22913445) is 3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid is CCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C(=O)O)C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid?
The InChIKey is OSWXUBQFIKFYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-2-3-4-5-6-18-7-9-20(10-8-18)23-16-15-22(17-31-23)19-11-13-21(14-12-19)26(34)35-24(25(32)33)27(28,29)30/h7-17,24H,2-6H2,1H3,(H,32,33).
What are the key properties of 3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid?
3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid has a molecular weight of 485.50 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[4-[6-(4-hexylphenyl)-3-pyridinyl]benzoyl]oxypropanoic acid is sourced from PubChem (CID 22913445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).