3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid

C20H21F3O3 — CID 16737175

IUPAC3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCCCOc1ccc(C(CC(=O)O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H21F3O3/c1-2-3-11-26-17-9-7-14(8-10-17)18(13-19(24)25)15-5-4-6-16(12-15)20(21,22)23/h4-10,12,18H,2-3,11,13H2,1H3,(H,24,25)
InChIKeyOZLDPXLCYNTPCW-UHFFFAOYSA-N
MW366.38 g/mol
LogP5.49
Rot. Bonds8

About 3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid

3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 16737175) has the molecular formula C20H21F3O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID16737175
Molecular FormulaC20H21F3O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCCCOc1ccc(C(CC(=O)O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H21F3O3/c1-2-3-11-26-17-9-7-14(8-10-17)18(13-19(24)25)15-5-4-6-16(12-15)20(21,22)23/h4-10,12,18H,2-3,11,13H2,1H3,(H,24,25)
InChIKeyOZLDPXLCYNTPCW-UHFFFAOYSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.38
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 16737175) is 3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid is CCCCOc1ccc(C(CC(=O)O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is OZLDPXLCYNTPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3/c1-2-3-11-26-17-9-7-14(8-10-17)18(13-19(24)25)15-5-4-6-16(12-15)20(21,22)23/h4-10,12,18H,2-3,11,13H2,1H3,(H,24,25).
What are the key properties of 3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid?
3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 366.38 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 16737175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).