2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid

C32H31F4NO3 — CID 156547338

IUPAC2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C32H31F4NO3/c1-2-3-4-5-6-7-8-17-40-24-13-9-21(10-14-24)25-15-11-22(18-28(25)33)30-20-27(31(38)39)26-19-23(32(34,35)36)12-16-29(26)37-30/h9-16,18-20H,2-8,17H2,1H3,(H,38,39)
InChIKeyUWTRMWRRJCGUNU-UHFFFAOYSA-N
MW553.60 g/mol
LogP9.55
Rot. Bonds12

About 2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid

2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 156547338) has the molecular formula C32H31F4NO3 and a molecular weight of 553.60 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID156547338
Molecular FormulaC32H31F4NO3
Molecular Weight553.60 g/mol
Exact Mass553.22
IUPAC Name2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C32H31F4NO3/c1-2-3-4-5-6-7-8-17-40-24-13-9-21(10-14-24)25-15-11-22(18-28(25)33)30-20-27(31(38)39)26-19-23(32(34,35)36)12-16-29(26)37-30/h9-16,18-20H,2-8,17H2,1H3,(H,38,39)
InChIKeyUWTRMWRRJCGUNU-UHFFFAOYSA-N
XLogP9.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (CID 156547338) is 2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is CCCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is UWTRMWRRJCGUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4NO3/c1-2-3-4-5-6-7-8-17-40-24-13-9-21(10-14-24)25-15-11-22(18-28(25)33)30-20-27(31(38)39)26-19-23(32(34,35)36)12-16-29(26)37-30/h9-16,18-20H,2-8,17H2,1H3,(H,38,39).
What are the key properties of 2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 553.60 g/mol, XLogP of 9.55, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 156547338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).